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Acta Crystallographica. Section C, Structural Chemistry

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https://read.qxmd.com/read/30833534/a-fourfold-interpenetrating-cadmium-ii-metal-organic-framework-based-on-2-4-6-tris-pyridin-4-yl-1-3-5-triazine-with-reversible-photochromic-properties
#1
Jian Jun Liu, Li Zhi Li, Chun Ping Chen, Jin Zhong Wei, Fei Xiang Cheng
2,4,6-Tris(pyridin-4-yl)-1,3,5-triazine (tpt), as an organic molecule with an electron-deficient nature, has attracted considerable interest because of its photoinduced electron transfer from neutral organic molecules to form stable anionic radicals. This makes it an excellent candidate as an organic linker in the construction of photochromic complexes. Such a photochromic three-dimensional (3D) metal-organic framework (MOF) has been prepared using this ligand. Crystallization of tpt with Cd(NO3 )2 ·4H2 O in an N,N-dimethylacetamide-methanol mixed-solvent system under solvothermal conditions afforded the 3D MOF poly[[bis(nitrato-κ2 O,O')cadmium(II)]-μ3 -2,4,6-tris(pyridin-4-yl)-1,3,5-triazine-κ3 N2 :N4 :N6 ], [Cd(NO3 )2 (C18 H12 N6 )]n , which was characterized by IR spectroscopy, elemental analysis, thermogravimetric analysis and single-crystal X-ray diffraction...
March 1, 2019: Acta Crystallographica. Section C, Structural Chemistry
https://read.qxmd.com/read/30833533/catalyst-and-solvent-free-synthesis-of-2-fluoro-n-3-methylsulfanyl-1h-1-2-4-triazol-5-yl-benzamide-through-a-microwave-assisted-fries-rearrangement-x-ray-structural-and-theoretical-studies
#2
Rodolfo Moreno-Fuquen, Kevin Arango-Daraviña, Diana Becerra, Juan Carlos Castillo, Alan R Kennedy, Mario A Macías
An efficient approach for the regioselective synthesis of (5-amino-3-methylsulfanyl-1H-1,2,4-triazol-1-yl)(2-fluorophenyl)methanone, C10 H9 FN4 OS, (3), from the N-acylation of 3-amino-5-methylsulfanyl-1H-1,2,4-triazole, (1), with 2-fluorobenzoyl chloride has been developed. Heterocyclic amide (3) was used successfully as a strategic intermediate for the preparation of 2-fluoro-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)benzamide, C10 H9 FN4 OS, (4), through a microwave-assisted Fries rearrangement under catalyst- and solvent-free conditions...
March 1, 2019: Acta Crystallographica. Section C, Structural Chemistry
https://read.qxmd.com/read/30833532/a-two-dimensional-organic-inorganic-hybrid-perovskite-type-semiconductor-poly-2-azaniumylethyl-trimethylphosphanium-tetra-%C3%AE-bromido-plumbate-ii
#3
Ling Cheng, Yingjie Cao
Recently, with the prevalence of `perovskite fever', organic-inorganic hybrid perovskites (OHPs) have attracted intense attention due to their remarkable structural variability and highly tunable properties. In particular, the optical and electrical properties of organic-inorganic hybrid lead halides are typical of the OHP family. Besides, although three-dimensional hybrid perovskites, such as [CH3 NH3 ]PbX3 (X = Cl, Br or I), have been reported, the development of new organic-inorganic hybrid semiconductors is still an area in urgent need of exploration...
March 1, 2019: Acta Crystallographica. Section C, Structural Chemistry
https://read.qxmd.com/read/30833531/hydrogen-bonding-and-%C3%AF-%C3%AF-interactions-in-the-cocrystal-salt-fe-bpe-2-h-2-o-4-tcep-2-%C3%A2-2-bpe-bpe-is-trans-1-2-bis-pyridin-4-yl-ethene-and-tcep-is-1-1-3-3-tetracyano-2-ethoxypropenide
#4
Abderrezak Addala, David K Geiger, Zouaoui Setifi, Fatima Setifi
The cocrystal salt tetraaquabis[trans-1,2-bis(pyridin-4-yl)ethene-κN]iron(II) bis(1,1,3,3-tetracyano-2-ethoxypropenide)-trans-1,2-bis(pyridin-4-yl)ethene (1/2), [Fe(C12 H10 N2 )2 (H2 O)4 ](C9 H5 N4 O)2 ·2C12 H10 N2 , is a rare example of a mononuclear FeII compound with trans-1,2-bis(pyridin-4-yl)ethane (bpe) ligands. The complex cation resides on a crystallographically imposed inversion center and exhibits a tetragonally distorted octahedral coordination geometry. Both the symmetry-independent bpe ligand and the cocrystallized bpe molecule are essentially planar...
March 1, 2019: Acta Crystallographica. Section C, Structural Chemistry
https://read.qxmd.com/read/30833530/hydrogen-and-halogen-bonding-in-the-haloetherification-products-in-chalcone
#5
Aytan R Asgarova, Ali N Khalilov, Ivan Brito, Abel M Maharramov, Namiq G Shikhaliyev, Jonathan Cisterna, Alejandro Cárdenas, Atash V Gurbanov, Fedor I Zubkov, Kamran T Mahmudov
Cooperative action of hydrogen and halogen bonding in the reaction of 3-(3,5-di-tert-butyl-4-hydroxyphenyl)-1-phenylprop-2-en-1-one with HCl or HBr in alcohol medium under microwave irradiation (20 W, 80 °C, 10 min) allows the isolation of the haloetherification products (2S,3S)-3-(3-tert-butyl-5-chloro-4-hydroxyphenyl)-2-chloro-3-ethoxy-1-phenylpropan-1-one, C21 H24 Cl2 O3 , (2S,3S)-2-bromo-3-(3-tert-butyl-5-bromo-4-hydroxyphenyl)-3-methoxy-1-phenylpropan-1-one, C20 H22 Br2 O3 , and (2S,3S)-2-bromo-3-(3-tert-butyl-5-bromo-4-hydroxyphenyl)-3-ethoxy-1-phenylpropan-1-one, C21 H24 Br2 O3 , in good yields...
March 1, 2019: Acta Crystallographica. Section C, Structural Chemistry
https://read.qxmd.com/read/30833529/isolation-and-structure-of-an-18-membered-macrocycle-containing-two-diselenide-linkages-and-its-precursor
#6
Saravanan Raju, Ray J Butcher, Harkesh B Singh
The structures of the 18-membered diselenide-linked macrocycle 10,27-di-tert-butyl 11,28-dioxo-2,3,19,20-tetraselena-10,12,27,29-tetraazapentacyclo[28.4.0.04,9 .013,18 .021,26 ]tetratriaconta-1(30),4(9),5,7,13,15,17,21,23,25,31,33-dodecaene-10,27-dicarboxylate, C36 H34 N4 O6 Se4 , and its precursor di-tert-butyl 2,2'-[diselane-1,2-diylbis(2,1-phenylene)]dicarbamate, C22 H28 N2 O4 Se2 , are reported. The precusor to the macrocycle contains two tert-butyl phenylcarbamate arms connected to a diselenide group, with Se-C and Se-Se bond lengths of 1...
March 1, 2019: Acta Crystallographica. Section C, Structural Chemistry
https://read.qxmd.com/read/30833528/hydrogen-bonding-in-two-benzene-1-2-diaminium-pyridine-2-carboxylate-salts-and-a-cocrystal-of-benzene-1-2-diamine-and-benzoic-acid
#7
Kyle A Powers, David K Geiger
The isostructural salts benzene-1,2-diaminium bis(pyridine-2-carboxylate), 0.5C6 H10 N2 2+ ·C6 H4 NO2 - , (1), and 4,5-dimethylbenzene-1,2-diaminium bis(pyridine-2-carboxylate), 0.5C8 H14 N2 2+ ·C6 H4 NO2 - , (2), and the 1:2 benzene-1,2-diamine-benzoic acid cocrystal, 0.5C6 H8 N2 ·C7 H6 O2 , (3), are reported. All of the compounds exhibit extensive N-H...O hydrogen bonding that results in interconnected rings. O-H...N hydrogen bonding is observed in (3). Additional π-π and C-H...π interactions are found in each compound...
March 1, 2019: Acta Crystallographica. Section C, Structural Chemistry
https://read.qxmd.com/read/30833527/structural-studies-and-antileishmanial-activity-of-2-acetylpyridine-and-2-benzoylpyridine-nitroimidazole-derived-hydrazones
#8
Ana P A Oliveira, Isabella P Ferreira, Angel A Recio Despaigne, Jeferson G da Silva, Ana Carolina S Vieira, Mariana S Santos, Magna S Alexandre-Moreira, Renata Diniz, Heloisa Beraldo
Three imidazole hydrazone compounds, namely 2-(4-nitro-1H-imidazol-1-yl)-N'-[1-(pyridin-2-yl)ethylidene]acetohydrazide, C12 H12 N6 O3 , (1), 2-(2-nitro-1H-imidazol-1-yl)-N'-[1-(pyridin-2-yl)ethylidene]acetohydrazide, C12 H12 N6 O3 , (2), and 2-(2-nitro-1H-imidazol-1-yl)-N'-[(phenyl)(pyridin-2-yl)methylidene]acetohydrazide, C17 H14 N6 O3 , (3), were obtained and fully characterized, including their crystal structure determinations. While all the compounds proved not to be cytotoxic to J774.A1 macrophage cells, (1) and (3) exhibited activity against Leishmania chagasi, whereas (2) was revealed to be inactive...
March 1, 2019: Acta Crystallographica. Section C, Structural Chemistry
https://read.qxmd.com/read/30833526/concomitant-cocrystal-and-salt-no-interconversion-in-the-solid-state
#9
Evgeniy A Losev, Elena Boldyreva
A cocrystal and a molecular salt of β-alanine and DL-tartaric acid, C3 H8 NO2 + ·C4 H4 O6 - , of the same chemical composition, were studied over a wide temperature range by single-crystal and powder X-ray diffraction. Neither the interconversion between the two phases nor any polymorphic transitions were observed in the temperature range from 100 K to the melting points. This contrasts with the solvent-mediated phase transition from the salt to the cocrystal in a slurry that has been documented earlier...
March 1, 2019: Acta Crystallographica. Section C, Structural Chemistry
https://read.qxmd.com/read/30833525/crystallographic-identification-of-a-series-of-manganese-porphyrin-complexes-with-nitrogenous-bases
#10
Nicole Lahanas, Pavel Kucheryavy, Roger A Lalancette, Jenny V Lockard
Studying the axial ligation behavior of metalloporphyrins with nitrogenous bases helps to better understand not only the biological function of heme-based protein systems, but also the catalytic properties of porphyrin-based reaction sites in other biomimetic synthetic support environments. Unlike iron porphyrin complexes, little is known about the axial ligation behavior of Mn porphyrins, particularly in the solid state with Mn in the +3 oxidation state. Here, we present the syntheses and crystal and molecular structures of three new high-spin manganese(III) porphyrin complexes with the different amine-based axial ligands imidazole (im), piperidine (pip), and 1,4-diazabicyclo[2...
March 1, 2019: Acta Crystallographica. Section C, Structural Chemistry
https://read.qxmd.com/read/30833524/crystal-structure-shape-analysis-and-bioactivity-of-new-li-i-na-i-and-mg-ii-complexes-with-1-10-phenanthroline-and-2-3-4-dichlorophenyl-acetic-acid
#11
Syed Raza Shah, Zarbad Shah, Najeeb Ullah, Javid Hussain, Rashid Al-Harrasi, Ajmal Khan, Jeremy M Rawson, Ahmed Al-Harrasi, Muhammad U Anwar
Reactions of 1,10-phenanthroline (phen) and 2-(3,4-dichlorophenyl)acetic acid (dcaH) with Mn (CO3 ) (M = LiI , NaI and MgII ; n = 1 and 2) in MeOH yield the mononuclear lithium complex aqua[2-(3,4-dichlorophenyl)acetato-κO](1,10-phenanthroline-κ2 N,N')lithium(I), [Li(C8 H5 Cl2 O2 )(C12 H8 N2 )(H2 O)] or [Li(dca)(phen)(H2 O)] (1), the dinuclear sodium complex di-μ-aqua-bis{[2-(3,4-dichlorophenyl)acetato-κO](1,10-phenanthroline-κ2 N,N')sodium(I)}, [Na2 (C8 H5 Cl2 O2 )2 (C12 H8 N2 )2 (H2 O)2 ] or [Na2 (dca)2 (phen)2 (H2 O)2 ] (2), and the one-dimensional chain magnesium complex catena-poly[[[diaqua(1,10-phenanthroline-κ2 N,N')magnesium]-μ-2-(3,4-dichlorophenyl)acetato-κ2 O:O'] 2-(3,4-dichlorophenyl)acetate monohydrate], {[Mg(C8 H5 Cl2 O2 )(C12 H8 N2 )(H2 O)2 ](C8 H5 Cl2 O2 )·H2 O}n or {[Mg(dca)(phen)(H2 O)2 ](dca)·H2 O}n (3)...
March 1, 2019: Acta Crystallographica. Section C, Structural Chemistry
https://read.qxmd.com/read/30833523/the-typical-crystal-structures-of-a-few-representative-%C3%AE-aryl-%C3%AE-hydroxyphosphonates
#12
Zita Rádai, Nóra Zsuzsa Kiss, Mátyás Czugler, Konstantin Karaghiosoff, György Keglevich
The crystal structures of seven α-aryl-α-hydroxyphosphonates synthesized by the Pudovik reaction of substituted benzaldehydes and dialkyl phosphites, namely dimethyl [(hydroxy)(phenyl)methyl]phosphonate, C9 H13 O4 P, dimethyl [(3,4-dimethoxyphenyl)(hydroxy)methyl]phosphonate, C11 H17 O6 P, dimethyl (1-hydroxy-1-phenylethyl)phosphonate, C10 H15 O4 P, dimethyl [1-hydroxy-1-(4-nitrophenyl)ethyl]phosphonate, C10 H14 NO6 P, dibenzyl [hydroxy(2-nitrophenyl)methyl]phosphonate, C21 H20 NO6 P, dibenzyl [(3-chlorophenyl)(hydroxy)methyl]phosphonate, C21 H20 ClO4 P, and dibenzyl [hydroxy(4-methylphenyl)methyl]phosphonate, C22 H23 O4 P, were studied to gain a better understanding of the organization in this type of molecule in the solid state...
March 1, 2019: Acta Crystallographica. Section C, Structural Chemistry
https://read.qxmd.com/read/30833522/synthesis-crystal-structure-and-photoluminescence-of-a-three-dimensional-zinc-coordination-compound-with-nbo-type-topology
#13
Xi Liu, Bo Fu, Lin Li, Yun Fei Jian, Si Shu
The assembly of metal-organic frameworks (MOFs) with metal ions and organic ligands is currently attracting considerable attention in crystal engineering and materials science due to their intriguing architectures and potential applications. A new three-dimensional MOF, namely poly[[diaqua(μ8 -para-terphenyl-3,3',5,5'-tetracarboxylato)dizinc(II)] dimethylformamide disolvate monohydrate], {[Zn2 (C22 H10 O8 )(H2 O)2 ]·2C3 H7 NO·H2 O}n , was synthesized by the self-assembly of Zn(NO3 )2 ·6H2 O and para-terphenyl-3,3',5,5'-tetracarboxylic acid (H4 TPTC) under solvothermal conditions...
March 1, 2019: Acta Crystallographica. Section C, Structural Chemistry
https://read.qxmd.com/read/30833521/the-structure-of-the-anti-aging-agent-j147-used-for-treating-alzheimer-s-disease
#14
Guy J Clarkson, M Ángeles Farrán, Rosa M Claramunt, Ibon Alkorta, José Elguero
The molecular structure of the anti-aging agent J147 [systematic name: (E)-N-(2,4-dimethylphenyl)-2,2,2-trifluoro-N'-(3-methoxybenzylidene)acetohydrazide], C18 H17 F3 N2 O2 , has been determined at 150 K. The crystal structure corresponds to the minimum-energy conformation in the gas phase calculated by density functional theory (DFT). 15 other conformations have been calculated and compared with the minimum, denoted 1111. NMR spectroscopic data have been obtained and compared with those from Gauge Independent Atomic Orbital (GIAO) calculations...
March 1, 2019: Acta Crystallographica. Section C, Structural Chemistry
https://read.qxmd.com/read/30833520/polymorphic-crystals-of-oxacalix-4-arene-with-1-3-alternate-conformations-of-s-4-and-c-2-symmetry
#15
Akiko Hori, Erina Betsugi, Yoshinori Ikumura, Kenji Yoza
Calix[4]arene and oxacalix[4]arene derivatives have eight possible conformations in the up and down directions of their four aromatic rings from the mean plane of a bridged central ring, the conformations of which determine the functionality of the host frameworks. Despite being a known compound for five decades, oxacalix[4]arene, C24 H16 O4 , has not been characterized previously by crystallographic methods. It crystallizes from hexane/CH2 Cl2 solution to give two polymorphs, i.e. prismatic and block-shaped crystals as twisted 1,3-alternate structures with S4 and C2 symmetry, respectively...
March 1, 2019: Acta Crystallographica. Section C, Structural Chemistry
https://read.qxmd.com/read/30833519/first-crystal-structures-of-metal-complexes-with-a-4-nitropyrazole-3-carboxylic-acid-ligand-and-the-third-crystal-form-of-the-ligand
#16
Željko K Jaćimović, Sladjana B Novaković, Goran A Bogdanović, Gerald Giester, Milica Kosović, Eugen Libowitzky
Pyrazole (pz)-derived ligands can, besides exhibiting a strong coordination ability toward different metal ions, exhibit a great diversity in their coordination geometry and nuclearity, which can be achieved by varying the type and position of the pz substituents. The present study reports the synthesis and crystal structure of two binuclear complexes, namely bis(μ-4-nitro-1H-imidazol-1-ide-5-carboxylato)-κ3 N1 ,O:N2 ;κ3 N2 :N1 ,O-bis[aqua(dimethylformamide-κO)copper(II)], [Cu2 (C4 HN3 O4 )2 (C3 H7 NO)2 (H2 O)2 ], (II), and bis(μ-4-nitro-1H-imidazol-1-ide-5-carboxylato)-κ2 N1 ,O:N2 ;κ2 N2 :N1 ,O-bis[triaquacobalt(II)] dihydrate, [Co2 (C4 HN3 O4 )2 (H2 O)6 ]·2H2 O, (III)...
March 1, 2019: Acta Crystallographica. Section C, Structural Chemistry
https://read.qxmd.com/read/30833518/a-half-sandwich-ta-v-dichlorido-complex-containing-an-o-n-o-tridentate-schiff-base-ligand-synthesis-crystal-structure-and-in-vitro-cytotoxicity
#17
Zdeněk Trávníček, Pavel Štarha, Michal Čajan, Zdeněk Dvořák
A new electroneutral half-sandwich tantalum(V) dichlorido complex containing pentamethylcyclopentadienyl (Cp*) and the double-deprotonated version of the Schiff base 2-ethoxy-6-{(E)-[(2-hydroxyphenyl)imino]methyl}phenol (H2 L) as ligands, namely cis-dichlorido(2-ethoxy-6-{(E)-[(2-oxidophenyl)imino]methyl}phenolato-κ3 O,N,O')(η5 -pentamethylcyclopentadienyl)tantalum(V), [Ta(C10 H15 )(C15 H13 NO3 )Cl2 ] or [Ta(η5 -Cp*)(L)Cl2 ], has been prepared and thoroughly characterized by elemental analysis, IR and NMR spectroscopy, mass spectrometry, density functional theory (DFT) calculations and single-crystal X-ray diffraction...
March 1, 2019: Acta Crystallographica. Section C, Structural Chemistry
https://read.qxmd.com/read/30833517/a-survey-of-interactions-in-crystal-structures-of-pyrazine-based-compounds
#18
Fatemeh Taghipour, Masoud Mirzaei
The important role of pyrazine (pz) and its derivatives in fields such as biochemistry and pharmacology, as well as in the study of magnetic properties, is surveyed. Recognition of these properties without extensive investigations into their structural properties is not possible. This review summarizes interactions that exist between these organic compounds by themselves in the solid state, as well as those in coordination polymers with metal ions and in polyoxometalate-based hybrids. Complexes based on pyrazine ligands can generate metal-organic framework (MOF) structures that bind polyoxometalates (POMs) through covalent and noncovalent interactions...
March 1, 2019: Acta Crystallographica. Section C, Structural Chemistry
https://read.qxmd.com/read/30720462/a-series-of-two-dimensional-lanthanide-coordination-polymers-synthesis-structures-magnetism-and-selective-luminescence-detection-for-heavy-metal-ions-and-toxic-solvents
#19
Hongguo Hao, Hongyan Liu, Yuchen Wang, Suxian Yuan, Han Xu, Jingyue Zhang, Ying Wang, Dacheng Li, Junshan Sun
A series of two-dimensional (2D) coordination polymers (CPs), namely poly[[bis(μ-acetato)diaqua(μ6 -biphenyl-3,3',5,5'-tetracarboxylato)bis(N,N-dimethylacetamide)digadolinium(III)] N,N-dimethylacetamide monosolvate], {[Gd2 (C16 H6 O8 )(C2 H3 O2 )2 (C4 H9 NO)2 (H2 O)2 ]·C4 H9 NO}n (CP1), poly[[bis(μ-acetato)diaqua(μ6 -biphenyl-3,3',5,5'-tetracarboxylato)bis(N,N-dimethylacetamide)didysprosium(III)] N,N-dimethylacetamide monosolvate], {[Dy2 (C16 H6 O8 )(C2 H3 O2 )2 (C4 H9 NO)2 (H2 O)2 ]·C4 H9 NO}n (CP2), poly[bis(μ-acetato)diaqua(μ6 -biphenyl-3,3',5,5'-tetracarboxylato)bis(N,N-dimethylacetamide)dineodymium(III)], [Nd2 (C16 H6 O8 )(C2 H3 O2 )2 (C4 H9 NO)2 (H2 O)2 ]n (CP3), poly[bis(μ-acetato)diaqua(μ6 -biphenyl-3,3',5,5'-tetracarboxylato)bis(N,N-dimethylacetamide)disamarium(III)], [Sm2 (C16 H6 O8 )(C2 H3 O2 )2 (C4 H9 NO)2 (H2 O)2 ]n (CP4), has been synthesized from rigid biphenyl-3,3',5,5'-tetracarboxylic acid under solvothermal conditions...
February 1, 2019: Acta Crystallographica. Section C, Structural Chemistry
https://read.qxmd.com/read/30720461/a-new-disordered-langbeinite-type-compound-k-2-tb-1-5-ta-0-5-p-3-o-12-and-eu-3-doped-multicolour-light-emitting-properties
#20
Ya Li Xue, Dan Zhao, Shi Rui Zhang, Ya Nan Li, Yan Ping Fan
For the first time, a new langbeinite-type phosphate, namely potassium terbium tantalum tris(phosphate), K2 Tb1.5 Ta0.5 (PO4 )3 , has been prepared successfully using a high-temperature flux method and has been structurally characterized by single-crystal X-ray diffraction. The results show that its structure can be described as a three-dimensional open framework of [Tb1.5 Ta0.5 (PO4 )3 ]∞ interconnected by K+ ions. The TbIII and TaV cations in the structure are disordered and occupy the same crystallographic sites...
February 1, 2019: Acta Crystallographica. Section C, Structural Chemistry
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