Geometric isomers of dichloridoiron(III) complexes of CTMC (5,7,12,14-tetramethyl-1,4,8,11-tetraazacyclotetradecane)
Both trans and cis iron – CTMC complexes, namely, trans-dichlorido[(5SR,7RS,12RS,14SR)-5,7,12,14-tetramethyl-1,4,8,11-tetraazacyclotetradecane]iron(III) tetrachloridoferrate, [Fe(C14H32N4)Cl2][FeCl4] (1a), the analogous chloride methanol monosolvate, [Fe(C14H32N4)Cl2]Cl · CH3OH (1b), and cis-dichlorido[(5SR,7RS,12SR,14RS)-5,7,12,14-tetramethyl-1,4,8,11-tetraazacyclotetradecane]iron(III) chloride, [Fe(C14H32N4)Cl2]Cl (2), were successfully synthesized and structurally characterized using X-ray diffraction. The coordination geometry of the macrocycle is dependent on the stereoisomerism of CTMC. The packing of these comple...
Source: Acta Crystallographica Section C - August 30, 2022 Category: Chemistry Authors: DeLancey, S.S. Clendening, R.A. Zeller, M. Ren, T. Tags: stereoisomerism iron(III) macrocyclic complexes geometric complex control crystal structure tetraazacyclotetradecane CTMC research papers Source Type: research
Design, synthesis and spectroscopic and structural characterization of novel N-(2-hydroxy-5-methylphenyl)-2,3-dimethoxybenzamide: DFT, Hirshfeld surface analysis, antimicrobial activity, molecular docking and toxicology
The novel compound N-(2-hydroxy-5-methylphenyl)-2,3-dimethoxybenzamide, C16H17NO4, I, was prepared by a two-step reaction and then characterized by elemental analysis and X-ray diffraction (XRD) methods. Moreover, its spectroscopic properties were investigated by FT – IR and 1H and 13C NMR. Compound I crystallized in the monoclinic space group P21/c and the molecular geometry is not planar, being divided into three planar regions. Supramolecular structures are formed by connecting units via hydrogen bonds. The ground-state molecular structure of I was optimized by the DFT-B3LYP/6-31G(d,p) method and the theoretical struc...
Source: Acta Crystallographica Section C - August 26, 2022 Category: Chemistry Authors: Ç akmak, Ş . Aycan, T. Ö zt ü rk, F. Veyiso ğ lu, A. Tags: crystal structure benzamide X-ray diffraction antimicrobial activity spectroscopic studies molecular docking Hirshfeld analysis research papers Source Type: research
A mixed-valence [CoII4CoIII2] cluster with defect disk-shaped topology
The employment of the new Schiff base ligand 2-[(4-chloro-2-hydroxybenzylideneamino)methyl]phenol (H2L) bearing O2N donors for the preparation of a novel Co6 cluster is reported. The hexanuclear cobalt complex, namely, di- μ 2-acetatotetrakis{ μ 2-2-[(4-chloro-2-oxidobenzylideneamino)methyl]phenolato}tetra- μ 3-methanolato-tetracobalt(II)dicobalt(III), [CoII4CoIII2(C14H10ClNO2)4(CH3COO)2(CH3O)4], was obtained using Co(CH3COO)2 · 4H2O and H2L as starting materials in MeOH under solvothermal conditions. The six metal ions are linked together by the μ 3-O atoms of four deprotonated MeOH molecules, two CH3COO − units an...
Source: Acta Crystallographica Section C - August 26, 2022 Category: Chemistry Authors: Yang, H. Fu, Y.-P. Huang, Y. Chen, X.-L. Qiao, D. Cui, H.-L. Tags: hexanuclear complex cobalt metal cluster defect disk-shaped topology crystal structure magnetic properties research papers Source Type: research
A new two-dimensional cadmium(II) coordination polymer based on the asymmetric dicarboxylic acid homophthalic acid: synthesis, structure and properties
A new coordination polymer poly[[ μ 2-4,4 ′ -bis(2-methylimidazol-1-yl)biphenyl- κ 2N3:N3 ′ ]bis[ μ 3-2-(2-carboxylatophenyl)acetato- κ 5O,O ′ :O ′ ,O ′ ′ :O ′ ′ ]dicadmium(II)], [Cd(C9H6O4)(C20H18N4)0.5]n or [Cd(HMPH)(4,4 ′ -BMIBP)0.5]n [H2HMPH is homophthalic acid and 4,4 ′ -BMIBP is 4,4 ′ -bis(2-methylimidazol-1-yl)biphenyl], (I), was synthesized by the solvothermal method and was structurally characterized by means of single-crystal X-ray diffraction, IR spectroscopy and elemental analysis. Coordination polymer (I) exhibits a two-dimensional layer based on one-dimensional [Cd(HMPH)]n chains. R...
Source: Acta Crystallographica Section C - August 26, 2022 Category: Chemistry Authors: Shen, H. Tags: coordination polymer 4,4 ′ -bis(2-methylimidazol-1-yl)biphenyl crystal structure homophthalic acid fluorescence recognition photocatalytic degradation research papers Source Type: research
Crystal structure, electronic structure, and optical properties of the novel Li4CdGe2S7, a wide-bandgap quaternary sulfide with a polar structure derived from lonsdaleite
The novel quaternary thiogermanate Li4CdGe2S7 (tetralithium cadmium digermanium heptasulfide) was discovered from a solid-state reaction at 750 ° C. Single-crystal X-ray diffraction data were collected and used to solve and refine the structure. Li4CdGe2S7 is a member of the small, but growing, class of I4 – II – IV2 – VI7 diamond-like materials. The compound adopts the Cu5Si2S7 structure type, which is a derivative of lonsdaleite. Crystallizing in the polar space group Cc, Li4CdGe2S7 contains 14 crystallographically unique ions, all residing on general positions. Like all diamond-like structures, the compound i...
Source: Acta Crystallographica Section C - August 22, 2022 Category: Chemistry Authors: Craig, A.J. Shin, S.H. Cho, J.B. Balijapelly, S. Kelly, J.C. Stoyko, S.S. Choudhury, A. Jang, J.I. Aitken, J.A. Tags: crystal structure thiogermanate diamond-like wide bandgap lonsdaleite quaternary sulfide research papers Source Type: research
Synthesis, structure and sulfonamide – sulfonimide tautomerism of sulfonamide – 1,2,4-triazine derivatives
Two new 1,2,4-triazine-containing sulfonamide derivatives, namely, 4-bromo-N-(5,6-diphenyl-2H-1,2,4-triazin-3-ylidene)benzenesulfonamide, C21H15BrN4O4S, 3a, and methyl 2-{[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfamoyl]methyl}benzoate, C24H20N4O4S, 3b, which crystallize in the different sulfonimide and sulfonamide tautomeric forms, respectively, were synthesized and characterized by spectroscopic, X-ray diffraction and theoretical calculation methods. Both molecules adopt a very similar conformation of the common part of the structure and the differences occur within the substituents on the sulfonamide group. The amino groups ...
Source: Acta Crystallographica Section C - August 8, 2022 Category: Chemistry Authors: Branowska, D. Wysocki, W. Woli ń ska, E. Koc, K. Sta ń ska, K. Miros ł aw, B. Karczmarzyk, Z. Tags: sulfonamide prototropic tautomerism crystal structure Hirshfeld surface analysis DFT calculations research papers Source Type: research
MgMn4Ga18: a novel three-shell gallium cluster structure
The new ternary gallide MgMn4Ga18 (magnesium tetramanganese octadecagallium) was synthesized and its crystal structure determined by means of single-crystal X-ray diffraction. The MgMn4Ga18 structure can be described as that of a three core – shell cluster compound. The Mg atoms are surrounded by 16 adjacent Ga atoms, [MgGa16], and the respective coordination polyhedron is an octadecahedron. This [MgGa16] octadecahedron is encapsulated inside a [Ga32] icohexahedron, which is in turn encapsulated inside a [Ga40] pentacontaoctahedron. As a result, a three core – shell cluster, [MgGa16@Ga32@Ga40], is identified. Electroni...
Source: Acta Crystallographica Section C - July 29, 2022 Category: Chemistry Authors: Pavlyuk, N. Dmytriv, G. Pavlyuk, V. Chumak, I. Indris, S. Schwarz, B. Ehrenberg, H. Tags: ternary gallide electronic structure core – shell cluster chemical bonding crystal structure research papers Source Type: research
Concomitant dimorphism in poly[di- μ -azido-(5,5 ′ -dimethyl-2,2 ′ -bipyridine)iron(II)]
The title metal – organic polymer, catena-poly[[(5,5 ′ -dimethyl-2,2 ′ -bipyridine- κ 2N,N ′ )iron(II)]-di- μ -azido- κ 2N1:N3-[(5,5 ′ -dimethyl-2,2 ′ -bipyridine- κ 2N,N ′ )iron(II)]-di- μ -azido- κ 2N1:N1], [Fe(N3)2(C12H12N2)]n, features alternating μ -1,1 (end-on mode of coordination) and μ -1,3 (end-to-end mode of coordination) double azide bridges, forming chains running in the [100] direction. The octahedral coordination geometry around the FeII centre is completed by a bidentate 5,5 ′ -dimethyl-2,2 ′ -bipyridine ligand. Two polymorphs for this compound were obtained from the crude reaction ...
Source: Acta Crystallographica Section C - July 21, 2022 Category: Chemistry Authors: Setifi, Z. Bern è s, S. Geiger, D.K. Setifi, F. Reedijk, J. Tags: concomitant polymorphs inorganic polymer azide bridge concomitant crystallization crystal structure DFT research papers Source Type: research
Synthesis, crystal structure determination and Hirshfeld surface analysis of three new salt forms of creatinine with hydrobromic acid, 3-aminobenzoic acid and 3,5-dinitrobenzoic acid
Creatinine, a biologically important compound, is used to analyze kidney function and kidney diseases in the human body. The salt form of creatinine is used in the formation of drug materials like anti-HIV, antifungal, antiprotozoal, antiviral and antitumour compounds. Here we report the solid-state structures of three new crystalline salts, namely, creatininium (2-amino-1-methyl-4-oxo-4,5-dihydro-1H-imidazol-3-ium) bromide, C4H8N3O+ · Br − , (I), creatininium 3-aminobenzoate, C4H8N3O+ · C7H6NO2 − , (II), and creatininium 3,5-dinitrobenzoate, C4H8N3O+ · C7H3N2O6 − , (III). These salts have been synthesized and cha...
Source: Acta Crystallographica Section C - July 11, 2022 Category: Chemistry Authors: Jeyaraman Selvaraj, N. Sathya, U. Gomathi, S. Jegan Jennifer, S. Mathivathanan, L. Abdul Razak, I. Tags: creatinine intermolecular interactions crystal structure comparative analysis Hirshfeld surface analysis two-dimensional fingerprint plot salt bromide benzoate research papers Source Type: research
Crystal structure of bulky-ligand-protected Au24(S-C4H9)16
Atomically precise thiolate-protected gold nanomolecules have attracted interest due to their distinct electronic and chemical properties. The structure of these nanomolecules is important for understanding their peculiar properties. Here, we report the X-ray crystal structure of a 24-atom gold nanomolecule protected by 16 tert-butylthiolate ligands. The composition of Au24(S-C4H9)16 {poly[hexadecakis( μ -tert-butylthiolato)tetracosagold]} was confirmed by X-ray crystallography and electrospray ionization mass spectrometry (ESI – MS). The nanomolecule was synthesized in a one-phase synthesis and crystallized from a hexa...
Source: Acta Crystallographica Section C - July 11, 2022 Category: Chemistry Authors: Wijesinghe, K.H. Oliver, A.G. Dass, A. Tags: Au24(S-tBu)16 crystal structure thiolate-protected gold nanomolecule research papers Source Type: research
Co-operative halogen bonds and nonconventional sp-C — H...O hydrogen bonds in 1:1 cocrystals formed between diethynylpyridines and N-halosuccinimides
The rapid evaporation of 1:1 solutions of diethynylpyridines and N-halosuccinimides, that react together to form haloalkynes, led to the isolation of unreacted 1:1 cocrystals of the two components. The 1:1 cocrystal formed between 2,6-diethynylpyridine and N-iodosuccinimide (C4H4INO2 · C9H5N) contains an N-iodosuccinimide – pyridine I...N halogen bond and two terminal alkyne – succinimide carbonyl C — H...O hydrogen bonds. The three-dimensional extended structure features interwoven double-stranded supramolecular polymers that are interconnected through halogen bonds. The cocrystal formed between 3,5-diethynylpyridi...
Source: Acta Crystallographica Section C - June 29, 2022 Category: Chemistry Authors: Bosch, E. Bowling, N.P. Tags: halogen bonding sp-C — H...O hydrogen bonding crystal structure nonconventional hydrogen bonding diethynylpyridine halosuccinimide Sonogashira coupling research papers Source Type: research
Structure determination and Hirshfeld surface analysis of new cocrystal and salt forms of 5-aminotetrazole with hydroxy- and nitro-substituted carboxylic acids
Two new crystalline solids, namely, 5-aminotetrazole – 3,5-dihydroxybenzoic acid – water (1/4/6), CH3N5 · 4C7H6O4 · 6H2O (I), and 5-aminotetrazolium 3,5-dinitrosalicylate, CH4N5+ · C7H3N2O7 − (II), have been synthesized and characterized by single-crystal X-ray diffraction and Hirshfeld surface analysis. The crystal packing arrangements of I and II are governed by N — H...O and O — H...O hydrogen-bonding interactions. In cocrystal I, adjacent acid molecules are linked through O — H...O hydrogen bonds, forming a dimer with an R22(8) motif. In salt II, the tetrazolium cation and acid anion are linked through N...
Source: Acta Crystallographica Section C - June 27, 2022 Category: Chemistry Authors: Nirmal Ram, J.S. Sathya, U. Gomathi, S. Cordes, D.B. Tags: 5-aminotetrazole intermolecular interaction crystal structure comparative analysis Hirshfeld surface analysis two-dimensional fingerprint plot research papers Source Type: research
A new mixed-valence CuI/CuII three-dimensional coordination polymer constructed with an N,O-donor ligand generated via solvothermal synthesis: structural features and magnetic properties
A new mixed-valence CuI/CuII three-dimensional coordination polymer, poly[[diaquabis[ μ 4-2-(pyrazin-2-yl)quinoline-4-carboxylato]dicopper(I)copper(II)] bis(tetrafluoridoborate)], {[Cu3(C14H8N3O2)2(H2O)2](BF4)2}n, was synthesized and characterized, with 2-(pyrazin-2-yl)quinoline-4-carboxylic acid being employed as a linker ligand. The ligand was isolated as its hydrochloride salt, 4-carboxy-2-(pyrazin-2-yl)quinolin-1-ium chloride dihydrate, C14H10N3O2+ · Cl − · 2H2O. The compounds show luminescence at 550 nm for the ligand and at 565 nm for the polymer at 297 K. The ligand structure was rationalized by mea...
Source: Acta Crystallographica Section C - June 26, 2022 Category: Chemistry Authors: Kochel, A. Ho ł y ń ska, M. Twar ó g, K. Jezierska, A. Panek, J.J. Wojaczy ń ski, J. Tags: quinolinecarboxylic acid quinolinium chloride photoluminescence magnetic properties coordination polymer crystal structure quantum – chemical calculations research papers Source Type: research
A new two-dimensional cadmium(II) coordination polymer based on Cd6(CHADC)6 clusters (H2CHADC is cyclohexane-1,2-dicarboxylic acid): synthesis, structure and properties
The highly effective recognition and detection of metal ions and anions in water has attracted much attention with respect to environmental safety. Herein, a novel Cd-based coordination polymer, poly[[4,4 ′ -bis(2-methylimidazol-1-yl)biphenyl]bis(cyclohexane-1,2-dicarboxylato)dicadmium(II)], [Cd2(C8H10O4)2(C20H18N4)]n or [Cd(CHADC)(4,4 ′ -BMIBP)0.5]n, (I), has been synthesized employing cis-cyclohexane-1,2-dicarboxylic acid (H2CHADC) and 4,4 ′ -bis(2-methyl-1H-imidazol-1-yl)biphenyl (4,4 ′ -BMIBP). Single-crystal X-ray analysis reveals that (I) presents a 6-connected hxl two-dimensional layer based on Cd6(CHADC)6 c...
Source: Acta Crystallographica Section C - June 26, 2022 Category: Chemistry Authors: Shen, H. Tags: coordination polymer hexacadmium cluster fluorescence recognition crystal structure metal cation anion research papers Source Type: research
Synthesis, X-ray structure, antimicrobial activity, DFT and molecular docking studies of N-(thiophen-2-ylmethyl)thiophene-2-carboxamide
In the present study, N-(thiophen-2-ylmethyl)thiophene-2-carboxamide, C10H9NOS2, (I), was obtained by the reaction of thiophene-2-carbonyl chloride and thiophen-2-ylmethanamine. Characterization of (I) was carried out using X-ray diffraction, spectroscopic techniques and elemental analyses. The DFT/B3LYP/6-311++G(d,p) theoretical level was successfully applied to calculate the optimized geometry and the local and global chemical activity parameters. The results obtained show good agreement between the experimental and theoretical geometrical parameters. The local and global chemical activity parameters were examined to det...
Source: Acta Crystallographica Section C - June 23, 2022 Category: Chemistry Authors: Ç akmak, Ş . Demircio ğ lu, Z. Uzun, S. Veyiso ğ lu, A. Yakan, H. Ersanli, C.C. Tags: thiophene-based amide crystal structure antimicrobial activity molecular docking DFT spectral characterization XRD Hirshfeld surface research papers Source Type: research
