Two metastable high hydrates of energetic material 3,3 ′ ,5,5 ′ -tetranitro-4,4 ′ -bipyrazole
Poly-stoichiometry of hydrated phases is relatively uncommon for organic materials and extended libraries of such species adopting different aqua-to-substrate ratios are still rare. The kinetically controlled higher hydrates could be particularly interesting for their structural relationships, which presumably may imprint some features of the substrate/substrate and aqua/substrate bonding in solutions, and provide insights into the nucleation stage. Two metastable high hydrates are prepared by crash crystallization. The crystal structures of 3,3 ′ ,5,5 ′ -tetranitro-4,4 ′ -bipyrazole tetrahydrate, C6H2N8O8 · 4H2O, (...
Source: Acta Crystallographica Section C - April 26, 2024 Category: Chemistry Authors: Domasevitch, K.V. Krautscheid, H. Tags: molecular hydrate hydrogen bonding N-heterocyclic aromatic compound nitro compounds lone pair – π -hole interaction crystal structure Ostwald rule research papers Source Type: research
Crystal, electronic structure and hydrogenation properties of the Mg5.57Ni16Ge7.43 cluster phase with a new type of polyhedron
The ternary germanide Mg5.57Ni16Ge7.43 (cubic, space group Fm\overline{3}m, cF116) belongs to the structural family based on the Th6Mn23-type. The Ge1 and Ge2 atoms fully occupy the 4a (m\overline{3}m symmetry) and 24d (m.mm) sites, respectively. The Ni1 and Ni2 atoms both fully occupy two 32f sites (.3m symmetry). The Mg/Ge statistical mixture occupies the 24e site with 4m.m symmetry. The structure of the title compound contains a three-core-shell cluster. At (0,0,0), there is a Ge1 atom which is surrounded by eight Ni atoms at the vertices of a cube and consequently six Mg atoms at the vertices of an octahedron. These su...
Source: Acta Crystallographica Section C - April 24, 2024 Category: Chemistry Authors: Pavlyuk, N. Dmytriv, G. Bondaruk, A. Ciesielski, W. Pavlyuk, V. Tags: crystal structure electronic structure clusters convex polyhedra intermetallics hydride ternary germanide hydrogenation research papers Source Type: research
Borotropic shifting of the [hydrotris(2 ′ -furyl)pyrazol-1-yl]borate ligand in high-coordinate lanthanide complexes
The coordination of hydrotris[3-(2 ′ -furyl)pyrazol-1-yl]borate (Tp2-Fu, C21H16BN6O3) to lanthanide(III) ions is achieved for the first time with the complex [Ln(Tp2-Fu)2](BPh4) · xCH2Cl2 (1-Ln has Ln = Ce and x = 2; 1-Dy has Ln = Dy and x = 1). This was accomplished via both hydrous (Ln = Ce) and anhydrous methods (Ln = Dy). When isolating the dysprosium analogue, the filtrate produced a second crop of crystals which were revealed to be the 1,2-borotropic-shifted product [Dy( κ 4-Tp2-Fu)( κ 5-Tp2-Fu*)](BPh4) (2) {Tp2-Fu* = hydrobis[3-(2 ′ -furyl)pyrazol-1-yl][5-(2 ′ -furyl)pyrazol-1-yl]borate...
Source: Acta Crystallographica Section C - April 16, 2024 Category: Chemistry Authors: Thomas, J.R. Sulway, S.A. Tags: crystal structure lanthanide high-coordinate borotropic shifting icosahedral dysprosium cerium scorpionate research papers Source Type: research
Synthesis and crystal structure of an iron triazole complex resulting from the unexpected ligand cleavage of a triazolium carbene precursor
Typically reactions of N-heterocyclic carbenes with transition metals are straightforward and require a carbene salt, a base strong enough to deprotonate such a salt and a metal. Yet when carbene precursors are in the form of triazolium salts, reaction may not proceed as easily as expected. In our work, we intended to obtain a triazolylidene complex of iron(II) chloride, but due to the presence of small amounts of water in the tetrahydrofuran solvent used, bis(acetonitrile)tetrakis(1-benzyl-1H-1,2,4-triazole- κ N4)iron(II) μ -oxido-bis[trichloridoferrate(III)] acetonitrile disolvate, [Fe(C9H9N3)4(CH3CN)2][Fe2Cl6O] · 2CH...
Source: Acta Crystallographica Section C - April 12, 2024 Category: Chemistry Authors: Pacholski, R. Durka, K. Buchalski, P. Tags: crystal structure triazole imine hexachloridooxidodiferrate anion iron complex N-heterocyclic carbene organometallic chemistry research papers Source Type: research
Absolute structure determination of Berkecoumarin by X-ray and electron diffraction
This study further demonstrates the utility of dynamical refinement of electron-diffraction data for absolute structure determination. (Source: Acta Crystallographica Section C)
Source: Acta Crystallographica Section C - April 10, 2024 Category: Chemistry Authors: Decato, D. Palatinus, L. Stierle, A. Stierle, D. Tags: crystal structure absolute structure determination electron diffraction microED dynamical refinement Berkecoumarin chromenone natural product research papers Source Type: research
Synthesis, crystal structure and in-silico evaluation of arylsulfonamide Schiff bases for potential activity against colon cancer
This report presents a comprehensive investigation into the synthesis and characterization of Schiff base compounds derived from benzenesulfonamide. The synthesis process, involved the reaction between N-cycloamino-2-sulfanilamide and various substituted o-salicylaldehydes, resulted in a set of compounds that were subjected to rigorous characterization using advanced spectral techniques, including 1H NMR, 13C NMR and FT – IR spectroscopy, and single-crystal X-ray diffraction. Furthermore, an in-depth assessment of the synthesized compounds was conducted through Absorption, Distribution, Metabolism, Excretion and Toxicity...
Source: Acta Crystallographica Section C - March 28, 2024 Category: Chemistry Authors: Kolade, S.O. Aina, O.S. Gordon, A.T. Hosten, E.C. Olasupo, I.A. Ogunlaja, A.S. Asekun, O.T. Familoni, O.B. Tags: Schiff base arylsulfonamide colon cancer crystal structure molecular docking ADMET research papers Source Type: research
Three polymorphs of a new N,N ′ -dipropylated isoindigo derivative
A newly synthesized N,N ′ -dipropyl-substituted isoindigo derivative, namely, 1-propyl-3-(1-propyl-1,2-dihydro-2-oxo-3H-indol-3-ylidene)-1,3-dihydro-2H-indol-2-one, C22H22N2O2, was found to have three polymorphic forms (denoted Forms I, II and III) under various crystallization conditions. Crystal structure analysis indicated that Form III had a significantly different molecular conformation from the other two polymorphs. Their different packing arrangements were correlated with differences in the intermolecular interactions. Thermal measurements revealed that Forms I and II are enantiotropically related, and Form II exh...
Source: Acta Crystallographica Section C - March 21, 2024 Category: Chemistry Authors: Jozuka, W. Kim, S. Matsumoto, S. Tags: crystal structure isoindigo indolone dyestuff polymorphs thermal measurements research papers Source Type: research
Crystal structure, intermolecular interactions, charge – density distribution and ADME properties of the acridinium 4-nitrobenzoate and 2-amino-3-methylpyridinium 4-nitrobenzoate salts: a combined experimental and theoretical study
Acridines are a class of bioactive agents which exhibit high biological stability and the ability to intercalate with DNA; they have a wide range of applications. Pyridine derivatives have a wide range of biological activities. To enhance the properties of acridine and 2-amino-3-methylpyridine as the active pharmaceutical ingredient (API), 4-nitrobenzoic acid was chosen as a coformer. In the present study, a mixture of acridine and 4-nitrobenzoic acid forms the salt acridinium 4-nitrobenzoate, C13H10N+ · C7H4NO4 − (I), whereas a mixture of 2-amino-3-methylpyridine and 4-nitrobenzoic acid forms the salt 2-amino-3-methylp...
Source: Acta Crystallographica Section C - March 19, 2024 Category: Chemistry Authors: Balasubramanian, H. Mariappan, P.R. Poomani, K. Tags: intermolecular interaction charge-density distribution crystal structure ADME properties acridinium nitrobenzoate salt theoretical study research papers Source Type: research
Syntheses, crystal structures and intermolecular interactions of six novel pyrimidin-2-yl-substituted triaryltriazoles
Six new pyrimidin-2-yl-substituted triaryltriazoles, namely, 4-(4-R-phenyl)-3-(pyridin-2-yl)-5-(pyrimidin-2-yl)-1,2,4-triazoles [L1: R = methoxy (OCH3); L2: R = methyl (CH3); L3: R = nil (H); L4: R = bromo (Br); L5: R = chloro (Cl); L6: R = fluoro (F)] have been successfully synthesized with yields in the range 68.3 – 81.7%. Compounds L1 – 6 have been characterized by UV – Vis, FT – IR, 1H NMR and ESI – MS spectroscopy, and elemental analysis. In addition, the structures of L2 – 6 and the ethanol monosolvate of L2 (L2 · C2H5OH) have been determined by single-crystal X-ray diffraction. A combi...
Source: Acta Crystallographica Section C - March 12, 2024 Category: Chemistry Authors: Song, H. Peng, R. Zuo, Y. Wang, T. Zhu, D. Tags: synthesis crystal structure pyrimidine triaryltriazole spectral characterization hydrogen bonding Hirshfeld surface analysis research papers Source Type: research
A twofold interpenetrated two-dimensional zinc(II) coordination polymer for the highly sensitive detection of nitrofurantoin in aqueous medium
A novel ZnII coordination polymer, namely, poly[{ μ 2-bis[4-(2-methyl-1H-imidazol-1-yl)phenyl]methanone- κ 2N3:N3 ′ }( μ 2-5-bromobenzene-1,3-dicarboxylato- κ 2O1:O3)zinc(II)], [Zn(C8H3BrO4)(C21H18N4O)]n or [Zn(Br-BDC)(MIPMO)]n, (I), has been synthesized by the solvothermal method using 5-bromoisophthalic acid (Br-H2BDC), bis[4-(2-methyl-1H-imidazol-1-yl)phenyl]methanone (MIPMO) and Zn(NO3)2 · 6H2O. Structure analysis showed that compound (I) displays twofold parallel interwoven sql nets. Fluorescence experiments confirmed that the compound can sensitively and selectively detect nitrofurantoin (NFT) in aqueous mediu...
Source: Acta Crystallographica Section C - March 12, 2024 Category: Chemistry Authors: Wang, Y. Cheng, W.W. Mou, Y. Wen, S. Wang, D. Xue, Y.S. Tags: coordination polymer methanone crystal structure 5-bromoisophthalic acid fluorescence recognition antibiotic nitrofurantoin detection research papers Source Type: research
Crystal structure and analytical profile of 1,2-diphenyl-2-pyrrolidin-1-ylethanone hydrochloride or ` α -D2PV': a synthetic cathinone seized by law enforcement, along with its diluent sugar, myo-inositol
A confiscated package of street drugs was characterized by the usual mass spectral (MS) and FT – IR analyses. The confiscated powder material was highly crystalline and was found to consist of two very different species, accidentally of sizes convenient for X-ray diffraction. Thus, one each was selected and redundant complete sets of data were collected at 100 K using Cu K α radiation. The selected crystals contained: (a) 1,2-diphenyl-2-(pyrrolidin-1-yl)ethanone hydrochloride hemihydrate or 1-(2-oxo-1,2-diphenylethyl)pyrrolidin-1-ium chloride hemihydrate, C18H20NO+ · Cl − · 0.5H2O, (I), a synthetic cathinone cal...
Source: Acta Crystallographica Section C - March 5, 2024 Category: Chemistry Authors: Wood, M.R. Bernal, I. Lalancette, R.A. Tags: crystal structure cathinones bath salts racemic drugs sugars inositol asymmetric units molecular overlays novel psychoactive substances π – interactions hydrogen bonding research papers Source Type: research
Structure and absolute configuration of natural fungal product beauveriolide I, isolated from Cordyceps javanica, determined by 3D electron diffraction
In this study, the absolute structure of beauveriolide I was determined by 3D electron diffraction. The cyclodepsipeptide crystallizes in the space group I2 with lattice parameters a = 40.2744 (4), b = 5.0976 (5), c = 27.698 (4) Å and β = 105.729 (6) ° . After dynamical refinement, its absolute structure was determined by comparing the R factors and calculating the z-scores of the two possible enantiomorphs of beauveriolide I. (Source: Acta Crystallographica Section C)
Source: Acta Crystallographica Section C - February 27, 2024 Category: Chemistry Authors: Gurung, K. Š imek, P. Jegorov, A. Palatinus, L. Tags: crystal structure natural product 3D electron diffraction absolute structure Alzheimer's disease research papers Source Type: research
Oxygen quenching of structurally characterized [5,10,15,20-tetrakis(4-fluoro-2,6-dimethylphenyl)porphyrinato]platinum(II)
The compound [5,10,15,20-tetrakis(4-fluoro-2,6-dimethylphenyl)porphyrinato]platinum(II), [Pt(C52H40F4N4)] or Pt(II)TFP, has been synthesized and structurally characterized by single-crystal X-ray crystallography. The Pt porphyrin exhibits a long-lived phosphorescent excited state ( τ 0 = 66 µ s), which has been characterized by transient absorption and emission spectroscopy. The phosphorescence is extremely sensitive to oxygen, as reflected by a quenching rate constant of 5.0 × 108 M − 1 s − 1, and as measured by Stern – Volmer quenching analysis. (Source: Acta Crystallographica Section C)
Source: Acta Crystallographica Section C - February 26, 2024 Category: Chemistry Authors: Dash, Z.S. Huang, R.Q. Kimber, A.N. Olubajo, O.T. Polk, M. Rancu, O.P. Zhang, L.L. Fu, J. Nagelj, N. Reynolds, K.G. Zheng, S.-L. Dogutan, D.K. Tags: platinum porphyrin oxygen sensing time-resolved absorption spectroscopy crystal structure time-resolved emission spectroscopy research papers Source Type: research
Synthesis and crystal structure of a silver(I) 6-methylmercaptopurine riboside complex
Silver nitrate reacts with 6-methylmercaptopurine riboside (6-MMPR) in aqueous solution containing methanol and dimethyl sulfoxide at room temperature to give a colourless crystalline complex, namely, bis(6-methylmercaptopurine riboside- κ N7)(nitrato- κ 2O,O ′ )silver(I) 2.32-hydrate, [Ag(NO3)(C11H14N4O4S)2] · 2.32H2O. The crystal structure, determined from synchrotron diffraction data, shows a central AgI ion on a crystallographic twofold rotation axis, coordinated in an almost linear fashion by two 6-MMPR ligands via atom N7 (purine numbering), with the nitrate counter-ion loosely coordinated as a bidentate ligand,...
Source: Acta Crystallographica Section C - February 22, 2024 Category: Chemistry Authors: Al-Mahamad, L.L.G. Clegg, W. Tags: synchrotron crystal structure silver complex thiopurine riboside secondary coordination research papers Source Type: research
Isostructural behaviour in ammonium and potassium salt forms of sulfonated azo dyes
The structures of five ammonium salt forms of monosulfonated azo dyes, derivatives of 4-(2-phenyldiazen-1-yl)benzenesulfonate, with the general formula [NH4][O3S(C6H4)NN(C6H3)RR ′ ] · XH2O [R = OH, NH2 or N(C2H4OH)2; R ′ = H or OH] are presented. All form simple layered structures with alternating hydrophobic (organic) and hydrophilic (cation, solvent and polar groups) layers. To assess for isostructural behaviour of the ammonium cation with M+ ions, the packing of these structures is compared with literature examples. To aid this comparison, the corresponding structures of four potassium salt forms of the monosulfona...
Source: Acta Crystallographica Section C - February 15, 2024 Category: Chemistry Authors: Kennedy, A.R. Kirkhouse, J.B.A. McCarney, K.M. Puissegur, O. Tags: single-crystal X-ray diffraction dye salt selection sulfonated azo pseudo-alkali metal crystal structure isostructural research papers Source Type: research
