Synthesis, crystal structure and thermal properties of dibromidobis(2-methylpyridine N-oxide- κ O)cobalt(II)
Reaction of CoBr2 with 2-methylpyridine N-oxide in n-butanol leads to the formation of the title compound, [CoBr2(C6H7NO)2] or [CoBr2(2-methylpyridine N-oxide)2]. Its asymmetric unit consists of one CoII cation as well as two bromide anions and two 2-methylpyridine N-oxide coligands in general positions. The CoII cations are tetrahedrally coordinated by two bromide anions and two 2-methylpyridine N-oxides, forming discrete complexes. In the crystal structure, these complexes are linked predominantly by weak C – H...Br hydrogen bonding into chains that propagate along the crystallographic a-axis. Powder X-ray diffraction ...
Source: Acta Crystallographica Section E - January 12, 2024 Category: Chemistry Authors: N ä ther, C. Jess, I. Tags: crystal structure powder X-ray diffraction synthesis cobalt bromide 2-methylpyridine N-oxide differential thermoanalysis differential scanning calorimetry research communications Source Type: research
Synthesis and crystal structure of N1,N2-dimethylethanedihydrazide
The title compound, N1,N2-dimethylethanedihydrazide, C4H10N4O2, was obtained by the methylation of oxalyl dihydrazide protected with phthalimide. The molecule is essentially non-planar with a dihedral angle between the two planar hydrazide fragments of 86.5 (2) ° . This geometry contributes to the formation of a multi-contact three-dimensional supramolecular network via C — H...O, N — H...O and N — H...N hydrogen bonds. (Source: Acta Crystallographica Section E)
Source: Acta Crystallographica Section E - January 12, 2024 Category: Chemistry Authors: Bibik, Y.S. Khomenko, D.M. Doroshchuk, R.O. Raspertova, I.V. Bargan, A. Lampeka, R.D. Tags: crystal structure X-ray crystallography hydrazide hydrogen bonds research communications Source Type: research
Synthesis and crystal structures of boryl ortho-silylaryl trifluoromethanesulfonates
We report the synthesis and structural characterization of three crystalline borylated ortho-silylaryl trifluoromethanesulfonates: 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trimethylsilyl)phenyl trifluoromethanesulfonate, C16H24BF3O5SSi (1a), 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trimethylsilyl)phenyl trifluoromethanesulfonate, C16H24BF3O5SSi (1b), and 2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trimethylsilyl)phenyl trifluoromethanesulfonate, C17H26BF3O5SSi (2), which are versatile aryne precursors. For all three compounds, the heteroatom substituents are almost coplanar with the cent...
Source: Acta Crystallographica Section E - January 12, 2024 Category: Chemistry Authors: Barn å , F. Hribersek, M. Orthaber, A. Pilarski, L.T. Tags: solid-state structure aryne precursor pinacole borane crystal structure research communications Source Type: research
Crystal structure, Hirshfeld surface analysis and energy frameworks of 1-[(E)-2-(2-fluorophenyl)diazan-1-ylidene]naphthalen-2(1H)-one
The title compound, C16H11N2OF, is a member of the azo dye family. The dihedral angle subtended by the benzene ring and the naphthalene ring system measures 18.75 (7) ° , indicating that the compound is not perfectly planar. An intramolecular N — H...O hydrogen bond occurs between the imino and carbonyl groups. In the crystal, the molecules are linked into inversion dimers by C — H...O interactions. Aromatic π – π stacking between the naphthalene ring systems lead to the formation of chains along [001]. A Hirshfeld surface analysis was undertaken to investigate and quantify the intermolecular interactions. In ...
Source: Acta Crystallographica Section E - January 12, 2024 Category: Chemistry Authors: Akkache, H.E.M. Hamdouni, N. Boudjada, A. Medjroubi, M. larbi Mili, A. Jeannin, O. Tags: azo compounds 2-naphthols crystal structure Hirshfeld surface calculations two-dimensional fingerprint plot energy frameworks research communications Source Type: research
Crystal structure of poly[hexa- μ -bromido-bis{2-[1-(pyridin-2-yl)ethylideneamino]ethanolato}tetracopper(II)]
The reaction of the Schiff base 2-[1-(pyridin-2-yl)ethylideneamino]ethanol (HL), which is formed by reaction of 2-aminoethanol and 2-acetylpyridine with CuBr2 in ethanol results in the isolation of the new polymeric complex poly[hexa- μ -bromido-bis{2-[1-(pyridin-2-yl)ethylideneamino]ethanolato}tetracopper(II)], [Cu4Br6(C9H11N2O)2]n or [Cu4Br6L2]n. The asymmetric unit of the crystal structure of the polymeric [Cu4Br6L2]n complex is composed by four copper (II) cations, two monodeprotonated molecules of the ligand, and six bromide anions, which act as bridges. The ligand molecules act in a tridentate fashion through their ...
Source: Acta Crystallographica Section E - January 12, 2024 Category: Chemistry Authors: Traor é , B. Diouf, N. K é b é , M. Gu é ye-Sylla, R. Thiam, I.E. Diouf, O. Retailleau, P. Gaye, M. Tags: crystal structure acetylpyridine 2-aminoethanol 2-(1-((2-hyroxyethyl)imino)acetylpyridine) square pyramidal tetrahedral research communications Source Type: research
Synthesis and crystal structure of a cadmium(II) coordination polymer based on 4,4 ′ -(1H-1,2,4-triazole-3,5-diyl)dibenzoate
The asymmetric unit of the title compound, catena-poly[[[aquabis(pyridine- κ N)cadmium(II)]- μ 2-4,4 ′ -(1H-1,2,4-triazole-3,5-diyl)dibenzoato- κ 4O,O ′ :O ′ ′ ,O ′ ′ ′ ] 4.5-hydrate], {[Cd(C16H9N3O4)(C5H5N)2(H2O)] · 4.5H2O}n or {[Cd(bct)(py)2(H2O)] · 4.5H2O}n (I), consists of a Cd2+ cation coordinated to one bct2 – carboxylate dianion, two molecules of pyridine and a water molecule as well as four and a half water molecules of crystallization. The metal ion in I possesses a pentagonal – bipyramidal environment with the four O atoms of the two bidentately coordinated carboxylate groups and the N atom...
Source: Acta Crystallographica Section E - January 9, 2024 Category: Chemistry Authors: Popovych, A.M. Tsymbal, L.V. Khomenko, D.M. Bargan, A. Lampeka, Y.D. Lampeka, R.D. Tags: crystal structure coordination polymer cadmium 4,4 ′ -(1H-1,2,4-triazole-3,5-diyl)dibenzoate π -stacking hydrogen bonds research communications Source Type: research
{[(E)-(1,3-Benzodioxol-5-yl)methylidene]amino}thiourea
The synthesis and crystallographic analysis of the title compound, C9H9N3O2S, are reported. The compound crystallizes in the monoclinic space group P21/c, revealing characteristic bond lengths and angles typical of thiosemicarbazone groups. The supramolecular organization primarily arises from hydrogen bonding and π – π stacking interactions, leading to distinctive dimeric formations. (Source: Acta Crystallographica Section E)
Source: Acta Crystallographica Section E - January 9, 2024 Category: Chemistry Authors: Mesto, E. Okio, C.K.Y.A. Lemus, M.A. Schingaro, E. Tags: crystal structure thio-semicarbazone three-dimensional network research communications Source Type: research
An unexpected tautomer: synthesis and crystal structure of N-[6-amino-4-(methylsulfanyl)-1,2-dihydro-1,3,5-triazin-2-ylidene]benzenesulfonamide
The title compound, C10H11N5O2S2, consists of an unexpected tautomer with a protonated nitrogen atom in the triazine ring and a formal exocyclic double bond C=N to the sulfonamide moiety. The ring angles at the unsubstituted nitrogen atoms are narrow, at 115.57 (12) and 115.19 (12) ° , respectively, whereas the angle at the carbon atom between these N atoms is very wide, 127.97 (13) ° . The interplanar angle between the two rings is 79.56 (5) ° . The molecules are linked by three classical hydrogen bonds, forming a ribbon structure. There are also unusual linkages involving three short contacts ( (Source...
Source: Acta Crystallographica Section E - January 9, 2024 Category: Chemistry Authors: Mohamed-Ezzat, R.A. Elgemeie, G.H. Jones, P.G. Tags: crystal structure 1,3,5-triazine benzenesulfonamide hydrogen bonds research communications Source Type: research
When a dream comes true: birth of the African Crystallographic Association (AfCA)
This paper summarizes brief perspectives on the historic process of establishing an African Crystallographic Association (AfCA) and includes representative references. It covers activities within four arbitrarily selected, approximate time slots, i.e., 1890s – 1999, 2000 – 2013, 2014 – 2019 and 2020 – 2023. A genuine attempt is made to include appropriate role players, organizations and accompanying events within these periods. It concludes with the official admission of AfCA as the fifth Regional Associate of the IUCr at the 26th Congress and General Assembly of the IUCr in Melbourne, Australia in 2023. (Sourc...
Source: Acta Crystallographica Section E - January 9, 2024 Category: Chemistry Authors: Roodt, A. Tags: African Crystallographic Association (AfCA) historical notes outreach people and events. research communications Source Type: research
Crystal structure of a layered phosphate molybdate K2Gd(PO4)(MoO4)
The title compound dipotassium gadolinium(III) phosphate(V) molybdate(VI), K2Gd(PO4)(MoO4), was synthesized from a high-temperature melt starting from GdF3 as a source of gadolinium. Its structure is isotypic with other MI2MIII(MVIO4)(PO4) compounds, where MI = Na, K or Cs, and MIII = rare-earth cation, MVI = Mo or W. The three-dimensional framework is built up from [Gd(PO4)(MoO4)] anionic sheets, which are organized by adhesion of [GdPO4] layers and [MoO4] tetrahedra stacked above and below these layers. The interstitial space is occupied by K cations having eightfold oxygen coordination. The polyhedron of GdO8 was estima...
Source: Acta Crystallographica Section E - January 5, 2024 Category: Chemistry Authors: Zozulia, V. Terebilenko, K. Voinalovych, A. Potaskalov, V. Slobodyanik, M. Tags: crystal structure molybdate phosphate gadolinium triangular dodecahedron research communications Source Type: research
Crystal structure and Hirshfeld surface analysis of (E)-2-[2-(2-amino-1-cyano-2-oxoethylidene)hydrazin-1-yl]benzoic acid N,N-dimethylformamide monosolvate
In the title compound, C10H8N4O3 · C3H7NO, the asymmetric unit contains two crystallographically independent molecules A and B, each of which has one DMF solvate molecule. Molecules A and B both feature intramolecular N — H...O hydrogen bonds, forming S(6) ring motifs and consolidating the molecular configuration. In the crystal, N — H...O and O — H...O hydrogen bonds connect molecules A and B, forming R22(8) ring motifs. Weak C — H...O interactions link the molecules, forming layers parallel to the (\overline{2}12) plane. The DMF solvent molecules are also connected to the main molecules (A and B) by N — H...O ...
Source: Acta Crystallographica Section E - January 5, 2024 Category: Chemistry Authors: Hajiyeva, S.R. Huseynov, F.E. Atio ğ lu, Z. Akkurt, M. Bhattarai, A. Tags: crystal structure hydrogen bonds ring motifs π – stacking interactions Hirshfeld surface analysis research communications Source Type: research
Synthesis, structure and Hirshfeld surface analysis of 2-oxo-2H-chromen-6-yl 4-tert-butylbenzoate: work carried out as part of the AFRAMED project
In the title compound, C20H18O4, the dihedral angle between the 2H-chromen-2-one ring system and the phenyl ring is 89.12 (5) ° . In the crystal, the molecules are connected through C — H...O hydrogen bonds to generate [010] double chains that are reinforced by weak aromatic π – π stacking interactions. The unit-cell packing can be described as a tilted herringbone motif. The H...H, H...O/O...H, H...C/C...H and C...C contacts contribute 46.7, 24.2, 16.7 and 7.6%, respectively, to its Hirshfeld surface. (Source: Acta Crystallographica Section E)
Source: Acta Crystallographica Section E - January 5, 2024 Category: Chemistry Authors: Kenfack Tsobnang, P. Ziki, E. Siaka, S. Yoda, J. Kamal, S. Bouraima, A. Djifa Hounsi, A. Wenger, E. Bendeif, E.-E. Lecomte, C. Tags: coumarin derivative Hirshfeld surface herringbone packing crystal structure research communications Source Type: research
Crystal structures of two formamidinium hexafluoridophosphate salts, one with batch-dependent disorder
Syntheses of the acyclic amidinium salts, morpholinoformamidinium hexafluoridophosphate [OC4H8N — CH=NH2]PF6 or C5H11N2O+ · PF6 − , 1, and pyrrolidinoformamidinium hexafluoridophosphate [C4H8N — CH= NH2]PF6 or C5H11N2+ · PF6 − , 2, were carried out by heating either morpholine or pyrrolidine with triethyl orthoformate and ammonium hexafluoridophosphate. Crystals of 1 obtained directly from the reaction mixture contain one cation and one anion in the asymmetric unit. The structure involves cations linked in chains parallel to the b axis by N — H...O hydrogen bonds in space group Pbca, with glide-related chains p...
Source: Acta Crystallographica Section E - December 22, 2023 Category: Chemistry Authors: Neary, M.C. Corfield, P.W.R. Parkin, S.R. Saba, S. Tags: crystal structure formamidinium ion nitrogen heterocycles hexafluoridophosphate hydrogen bonding disorder research communications Source Type: research
Crystal structure and Hirshfeld surface analysis of diethyl (3aS,3a1R,4S,5S,6R,6aS,7R,9aS)-3a1,5,6,6a-tetrahydro-1H,3H,4H,7H-3a,6:7,9a-diepoxybenzo[de]isochromene-4,5-dicarboxylate
In the title compound, C18H22O7, two hexane rings and an oxane ring are fused together. The two hexane rings tend toward a distorted boat conformation, while the tetrahydrofuran and dihydrofuran rings adopt envelope conformations. The oxane ring is puckered. The crystal structure features C — H...O hydrogen bonds, which link the molecules into a three-dimensional network. According to a Hirshfeld surface study, H...H (60.3%) and O...H/H...O (35.3%) interactions are the most significant contributors to the crystal packing. (Source: Acta Crystallographica Section E)
Source: Acta Crystallographica Section E - December 22, 2023 Category: Chemistry Authors: Sadikhova, N.D. Atio ğ lu, Z. Guliyeva, N.A. Podrezova, A.G. Nikitina, E.V. Akkurt, M. Bhattarai, A. Tags: crystal structure (1R,4S)-7-oxabicyclo[2.2.1]hept-2-ene (1S,4S)-7-oxabicyclo[2.2.1]heptane oxane weak interactions Hirshfeld surface analysis research communications Source Type: research
Crystal structure and Hirshfeld surface analysis of 2-picolyllithium · 3thf
In the title compound, (2-methylidene-1,2-dihydropyridinium- κ N)tris(tetrahydrofuran- κ O)lithium, [Li(C6H6N)(C4H8O)3], the lithium ion adopts a distorted LiNO3 tetrahedral coordination geometry and the 2-picolyl anion adopts its enamido form with the lithium ion lying close to the plane of the pyridine ring. A methylene group of one of the thf ligands is disordered over two orientations. In the crystal, a weak C — H...O interaction generates inversion dimers. A Hirshfeld surface analysis shows that H...H contacts dominate the packing (86%) followed by O...H/H...O and C...H/H...C contacts, which contribute 3% and 10.4...
Source: Acta Crystallographica Section E - December 22, 2023 Category: Chemistry Authors: Mairath, T. Schmidt, A. Strohmann, C. Tags: crystal structure 2-picolyllithium 2-methylpyridyllithium Hirshfeld surface analysis research communications Source Type: research
