Ψ -Polyhedral symbols for bismuth(III) with an active electron lone pair
(Source: Acta Crystallographica Section C)
Source: Acta Crystallographica Section C - November 16, 2021 Category: Chemistry Authors: Ng, S.W. Tags: bismuth(III) coordination compound electron lone pair polyhedral symbol letters to the editor Source Type: research
A new two-dimensional folding sheet-like coordination polymer assembled from cadmium(II) and (S)-2-(benzylamino)succinic acid: synthesis, structure and properties
A new two-dimensional (2D) coordination polymer, namely, poly[[diaqua[ μ 3-(S)-2-(benzylamino)succinato- κ 4N,O1:O1 ′ :O4]cadmium(II)] monohydrate], {[Cd(C11H11NO4)(H2O)2] · H2O}n, has been synthesized by the solvothermal reaction of Cd(CH3COO)2 · 2H2O with the synthesized ligand (S)-2-(benzylamino)succinic acid (H2L). The title compound has been structurally characterized by elemental analysis, IR spectroscopy and single-crystal X-ray diffraction analysis. In the crystal structure, each CdII cation binds to three carboxylate groups from three symmetry-related L2 − dianions. The tetradentate L2 − ligand links thr...
Source: Acta Crystallographica Section C - November 5, 2021 Category: Chemistry Authors: Liu, Y. Zhang, H.-T. Tags: chiral coordination polymer photoluminescence thermal stability succinic acid aspartic acid two-dimensional folding sheet crystal structure research papers Source Type: research
A homochiral coordination polymer of cobalt(II) and l-serine
A one-dimensional chiral cobalt(II) coordination polymer, namely, catena-poly[[[(S)-2-amino-3-hydroxypropanoato- κ 2N,O1]cobalt(II)]- μ -(S)-2-amino-3-hydroxypropanoato- κ 4O1,O3:N,O1 ′ ], [Co(C3H6NO3)2]n or Δ -[Co(l-Ser- κ 2N,O)2]n (l-Ser = l-serine) (1), has been synthesized and characterized using elemental and thermal analyses, IR spectroscopy and single-crystal and powder X-ray diffraction techniques. The asymmetric unit of 1 consists of two serine anions which are coordinated to a Co2+ ion to give three chelate rings. These extend the structure into a helical chain with pendant chelate rings which participa...
Source: Acta Crystallographica Section C - November 5, 2021 Category: Chemistry Authors: Dzesse T., C.N. Majoumo-Mbe, F. Nfor, E.N. Bourne, S.A. Tags: coordination polymer amino acid serine cobalt crystal structure transmetallation research papers Source Type: research
Crystal structure and self-assembly on graphite of a pyrazolo[1,5-c]pyrimidine derivative
The crystal structure of the heterocyclic compound 2-(4-methoxyphenyl)-7-phenylpyrazolo[1,5-c]pyrimidine, C19H15N3O, has been determined and its self-assembly on the surface of graphite has been examined using atomic force microscopy (AFM). The title compound crystallized in the monoclinic space group P21/c, with two independent molecules in the asymmetric unit. The packing of the L-shaped molecules in the crystal is governed by arene interactions, in the absence of any conventional hydrogen-bonding interactions. The packing arrangement reveals four types of dimeric motifs stabilized by π – π and C — H... π interact...
Source: Acta Crystallographica Section C - November 5, 2021 Category: Chemistry Authors: Trivedi, L. Gupta, K. Mishra, V. Gopakumar, T.G. Gupta, A. Vasudev, P.G. Tags: atomic force microscopy AFM pyrazolo[1,5-c]pyrimidine crystal structure surface aggregation aromatic interactions research papers Source Type: research
Diversity of N-triphenylacetyl-l-tyrosine solvates with halogenated solvents
The structure of N-triphenylacetyl-l-tyrosine (C29H25NO4, l-TrCOTyr) is characterized by the presence of both donors and acceptors of classical hydrogen bonds. At the same time, the molecule contains a sterically demanding and hydrophobic trityl group capable of participating in π -electron interactions. Due to its large volume, the trityl group may favour the formation of structural voids in the crystals, which can be filled with guest molecules. In this article, we present the crystal structures of a series of N-triphenylacetyl-l-tyrosine solvates with chloroform, namely, l-TrCOTyr · CHCl3 (I) and l-TrCOTyr · 1.5CHCl3...
Source: Acta Crystallographica Section C - November 5, 2021 Category: Chemistry Authors: Czapik, A. Kwit, M. Tags: tyrosine trityl crystal engineering solvent channel inclusion compound crystal structure research papers Source Type: research
A cadmium(II) coordination polymer with a fivefold interpenetrating diamondoid three-dimensional framework: synthesis, crystal structure, luminescence and photocatalytic properties
A novel three-dimensional (3D) CdII coordination polymer, namely, poly[[ μ 2-4,4 ′ -bis(2-methylimidazol-1-yl)-[1,1 ′ -biphenyl]]( μ 2-5-methylisophthalato)cadmium(II)], [Cd(C9H6O4)(C20H18N4)]n or [Cd(MIP)(4,4 ′ -BMIBP)]n, (I), was synthesized by the hydrothermal method using 5-methylisophthalic acid (H2MIP), 4,4 ′ -bis(2-methylimidazol-1-yl)-[1,1 ′ -biphenyl] (4,4 ′ -BMIBP) and Cd(NO3)2 · 6H2O, and characterized by single-crystal X-ray diffraction, elemental analysis, IR spectroscopy and thermogravimetric analysis. Compound (I) exhibits a novel fivefold interpenetrating 3D diamondoid framework. Additionally...
Source: Acta Crystallographica Section C - October 27, 2021 Category: Chemistry Authors: Chen, H.-R. Tags: fivefold interpenetrating three-dimensional framework crystal structure imidazole biphenyl 5-methylisophthalic acid luminescence photocatalysis research papers Source Type: research
Synthesis, structural, characterization and Hirshfeld analysis of a bisselenide and a zinc complex of a new hemilabile ferrocenylbisphosphane, [Fe{C5H4P(C6H4CH2NMe2-o)2}2]
The novel hemilabile ferrocenylbisphosphane 1,1 ′ -bis(bis{2-[(dimethylamino)methyl]phenyl}phosphanyl)ferrocene, [Fe{C5H4P(C6H4CH2NMe2-o)2}2] (1), was synthesized by reacting bis(dichlorophosphanyl)ferrocene, [Fe{C5H4(PCl2)}2] with LiC6H4CH2NMe2-o. Treatment of 1 with gray selenium and anhydrous ZnCl2 yielded, respectively, the bisselenide (ferrocene-1,1 ′ -diyl)bis(bis{2-[(dimethylamino)methyl]phenyl}phosphine selenide), [Fe(C23H28N2PSe)2] (2), and the dizinc complex [ μ -1,1 ′ -bis(bis{2-[(dimethylamino)methyl]phenyl}phosphanyl)ferrocene- κ 2N,P: κ 2N ′ ,P ′ ]bis[dichloridozinc(II)] dichloromethane monosolva...
Source: Acta Crystallographica Section C - October 27, 2021 Category: Chemistry Authors: Kunchur, H.S. Mondal, D. Rao, S. Mague, J.T. Balakrishna, M.S. Tags: ferrocenylbisphosphane hemilabile bisselenide zinc(II) crystal structure chelation research papers Source Type: research
Salts of purine alkaloids caffeine and theobromine with 2,6-dihydroxybenzoic acid as coformer: structural, theoretical, thermal and spectroscopic studies
The study of various forms of pharmaceutical substances with specific physicochemical properties suitable for putting them on the market is one of the elements of research in the pharmaceutical industry. A large proportion of active pharmaceutical ingredients (APIs) occur in the salt form. The use of an acidic coformer with a given structure and a suitable pKa value towards purine alkaloids containing a basic imidazole N atom can lead to salt formation. In this work, 2,6-dihydroxybenzoic acid (26DHBA) was used for cocrystallization of theobromine (TBR) and caffeine (CAF). Two novel salts, namely, theobrominium 2,6-dihydrox...
Source: Acta Crystallographica Section C - October 27, 2021 Category: Chemistry Authors: Go ł dyn, M. Komasa, A. Pawlaczyk, M. Lewandowska, A. Bartoszak-Adamska, E. Tags: pharmaceutical salts neat grinding microwave-assisted cocrystallization supramolecular synthons theobromine caffeine crystal structure dihydroxybenzoic acid research papers Source Type: research
Synthesis, crystal structure and magnetic properties of a one-dimensional Mn2+ complex constructed from (+)-dibenzoyltartaric acid and 2,2 ′ -bipyridine
The self-assembly reaction of (+)-dibenzoyltartaric acid (d-H2DBTA) with 2,2 ′ -bipyridine (bpy) and Mn(CH3CO2)2 · 4H2O yielded a new coordination polymer, namely, catena-poly[[[diaqua(2,2 ′ -bipyridine- κ 2N,N ′ )manganese(II)]- μ -2,3-bis(benzoyloxy)butanedioato- κ 2O2:O3] dihydrate], {[Mn(C18H12O8)(C10H8N2)(H2O)2] · 2H2O}n or {[Mn(DBTA)(bpy)(H2O)2] · 2H2O}n, (I). Complex (I) has been characterized by elemental analysis, IR spectroscopy, thermogravimetric analysis (TGA) and single-crystal and powder X-ray diffraction. It crystallizes in the orthorhombic space group P212121. In the complex, the Mn2+ cation dis...
Source: Acta Crystallographica Section C - October 19, 2021 Category: Chemistry Authors: Jiao, Y. Jin, F.-N. Feng, S.-S. Wang, A. Englert, U. Tags: ( )-dibenzoyltartaric acid d-H2DBTA manganese coordination polymer crystal structure 1D chain thermostability magnetism research papers Source Type: research
New solvates and a salt of the anti-HIV compound etravirine
Four new solvates of the anti-HIV compound etravirine [systematic name: 4-({6-amino-5-bromo-2-[(4-cyanophenyl)amino]pyrimidin-4-yl}oxy)-3,5-dimethylbenzonitrile, C20H15BrN6O] with dimethyl sulfoxide (C2H6OS, two distinct monosolvates), 1,4-dioxane (C4H8O2, the 0.75-solvate) and N,N-dimethylacetamide (C4H9NO, the monosolvate), which exhibit conversion to the same anhydrous etravirine phase upon desolvation, and a stable etravirinium oxalate salt {6-amino-5-bromo-4-(4-cyano-2,6-dimethylphenoxy)-2-[(4-cyanophenyl)amino]pyrimidin-1-ium hemioxalate, C20H16BrN6O+ · 0.5C2O42 − } were obtained. The crystal structures were solve...
Source: Acta Crystallographica Section C - October 19, 2021 Category: Chemistry Authors: Muresan-Pop, M. Macavei, S. Turza, A. Borodi, G. Tags: etravirine anti-HIV crystal structure intermolecular interactions computational chemistry research papers Source Type: research
A new three-dimensional twofold interpenetrated cadmium(II) metal – organic framework: synthesis, structure and photoluminescence properties
The design and synthesis of metal – organic frameworks (MOFs) have attracted much interest due to the aesthetics of their crystalline architectures and their potential applications as new functional materials. A new twofold interpenetrated three-dimensional (3D) MOF, namely, poly[[triaqua( μ 4-(2R,2 ′ R)-2,2 ′ -{[1,4-phenylenebis(carbonyl)]bis(azanediyl)}dipropionato- κ 7O1:O1,O1 ′ :O4:O4,O4 ′ ,O4 ′ ′ )( μ 3-(2R,2 ′ R)-2,2 ′ -{[1,4-phenylenebis(carbonyl)]bis(azanediyl)}dipropionato- κ 3O1:O4:O4)dicadmium(II)] dihydrate], {[Cd2(C14H14N2O6)2(H2O)3] · 2H2O}n, (I), has been synthesized by the reaction of...
Source: Acta Crystallographica Section C - October 19, 2021 Category: Chemistry Authors: Zhang, H.-T. Wang, X.-L. Tags: three-dimensional metal – organic framework twofold interpenetrated coordination polymer MOF fluorescence emission decay crystal structure photoluminescence quantum yield research papers Source Type: research
Low-temperature phases of dicalcium barium hexakis(propanoate)
The structure determinations of phases (II) and (III) of barium dicalcium hexakis(propanoate) {or poly[hexa- μ 4-propanoato-bariumdicalcium], [BaCa2(C3H5O2)6]n} are reported at 240 and 130 K, respectively [phase (I) was determined previously by Stadnicka& Glazer (1980). Acta Cryst. B36, 2977 – 2985; our structure determination of phase (I) at room temperature is included in the supporting information]. In the high-temperature phase, the Ba2+ cation is surrounded by six carboxylate groups in bidentate bridging modes. In the low-temperature phases, five carboxylate groups act in bidentate bridging modes and one acts i...
Source: Acta Crystallographica Section C - October 19, 2021 Category: Chemistry Authors: F á bry, J. Du š ek, M. Tags: barium dicalcium propanoate positional disorder first-order phase transition second-order phase transition crystal structure research papers Source Type: research
A two-dimensional calcium (II) coordination polymer constructed from 2,2 ′ -[terephthaloylbis(azanediyl)]diacetate: synthesis, structure and properties
A new two-dimensional (2D) coordination polymer, namely, poly[[diaqua-[ μ 4-2,2 ′ -[terephthaloylbis(azanediyl)]diacetato]calcium(II)] monohydrate], {[Ca(C12H10N2O6)(H2O)2] · H2O}n, (I), has been synthesized by the reaction of CaCl2 with 2,2 ′ -[terephthaloylbis(azanediyl)]diacetic acid (H2L). The title compound was structurally characterized by single-crystal X-ray diffraction analysis, elemental analysis and IR spectroscopy. In the crystal structure of (I), each CaII cation binds to six carboxylate groups from four symmetry-related L2 − dianions. The hexadentate L2 − ligand links four symmetry-related calcium c...
Source: Acta Crystallographica Section C - October 19, 2021 Category: Chemistry Authors: Liu, H.-H. Liang, C.-H. Liu, Y. Zhang, H.-T. Tags: coordination polymer photoluminescence thermal stability crystal structure terephthaloyl diazanediyl diacetic acid two-dimensional layer red-edge effect excitation-wavelength-dependent luminescence diffuse reflectance UV – Vis sp Source Type: research
Methyl β -lactoside [methyl β -d-galactopyranosyl-(1 → 4)- β -d-glucopyranoside] monohydrate: a solvomorphism study
Methyl β -lactoside [methyl β -d-galactopyranosyl-(1 → 4)- β -d-glucopyranoside] monohydrate, C13H24O11 · H2O, (I), was obtained via spontaneous transformation of methyl β -lactoside methanol solvate, (II), during air-drying. Cremer – Pople puckering parameters indicate that the β -d-Galp ( β -d-galactopyranosyl) and β -d-Glcp ( β -d-glucopyranosyl) rings in (I) adopt slightly distorted 4C1 chair conformations, with the former distorted towards a boat form (BC1,C4) and the latter towards a twist-boat form (O5SC2). Puckering parameters for (I) and (II) indicate that the conformation of the β Galp ring is sligh...
Source: Acta Crystallographica Section C - September 29, 2021 Category: Chemistry Authors: Lin, J. Oliver, A.G. Serianni, A.S. Tags: methyl β -lactoside monohydrate -d-galactopyranosyl-(1 → 4)- -d-glucopyranoside monohydrate crystal transformation solvomorphism X-ray crystal structure chemical synthesis research papers Source Type: research
Selected solid-state behaviour of three di-tert-butyl-substituted N-salicylideneaniline derivatives: temperature-induced phase transitions and chromic behaviour
The synthesis, single-crystal structures and chromic behaviour of three related Schiff bases, namely, (E)-2,4-di-tert-butyl-6-{[(4-fluorophenyl)imino]methyl}phenol, C21H26FNO, 1, (E)-2,4-di-tert-butyl-6-{[(4-chlorophenyl)imino]methyl}phenol, C21H26ClNO, 2, and (E)-6-{[(4-bromophenyl)imino]methyl}-2,4-di-tert-butylphenol, C21H26BrNO, 3, are reported. Two polymorphs of 1 were obtained, which were found to have different photochromic properties. Schiff bases 2 and 3 were found to be isostructural and underwent a phase transition upon cooling which was attributed to the dynamic disorder in one of the tert-butyl groups resolvin...
Source: Acta Crystallographica Section C - September 29, 2021 Category: Chemistry Authors: Mason, H.E. Howard, J.A.K. Sparkes, H.A. Tags: Schiff base chromism polymorphism phase transition crystal structure research papers Source Type: research
