Stendervaughan4074

The asymmetric unit of the title 12 co-crystal, C14H14N4O2·2C7H5ClO2, comprises two half mol-ecules of oxalamide (4 LH2), as each is disposed about a centre of inversion, and two mol-ecules of 4-chloro-benzoic acid (CBA), each in general positions. Each 4 LH2 mol-ecule has a (+)anti-periplanar conformation with the pyridin-4-yl residues lying to either side of the central, planar C2N2O2 chromophore with the dihedral angles between the respective central core and the pyridyl rings being 68.65 (3) and 86.25 (3)°, respectively, representing the major difference between the independent 4 LH2 mol-ecules. The anti conformation of the carbonyl groups enables the formation of intra-molecular amide-N-H⋯O(amide) hydrogen bonds, each completing an S(5) loop. The two independent CBA mol-ecules are similar and exhibit C6/CO2 dihedral angles of 8.06 (10) and 17.24 (8)°, indicating twisted conformations. In the crystal, two independent, three-mol-ecule aggregates are formed via carb-oxy-lic acid-O-H⋯N(pyrid-yl) hydrogen bonding. These are connected into a supra-molecular tape propagating parallel to [100] through amide-N-H⋯O(amide) hydrogen bonding between the independent aggregates and ten-membered ⋯HNC2O2 synthons. The tapes assemble into a three-dimensional architecture through pyridyl- and methyl-ene-C-H⋯O(carbon-yl) and CBA-C-H⋯O(amide) inter-actions. As revealed by a more detailed analysis of the mol-ecular packing by calculating the Hirshfeld surfaces and computational chemistry, are the presence of attractive and dispersive Cl⋯C=O inter-actions which provide inter-action energies approximately one-quarter of those provided by the amide-N-H⋯O(amide) hydrogen bonding sustaining the supra-molecular tape. © Tan and Tiekink 2020.The title compound, C8H7NO5, is planar with an r.m.s. selleck deviation for all non-hydrogen atoms of 0.018 Å. An intra-molecular O-H⋯O hydrogen bond involving the adjacent hy-droxy and nitro groups forms an S(6) ring motif. In the crystal, mol-ecules are linked by O-H⋯O hydrogen bonds, forming chains propagating along the b-axis direction. The chains are linked by C-H⋯O hydrogen bonds, forming layers parallel to the bc plane. The layers are linked by a further C-H⋯O hydrogen bond, forming slabs, which are linked by C=O⋯π inter-actions, forming a three-dimensional supra-molecular structure. Hirshfeld surface analysis was used to investigate inter-molecular inter-actions in the solid state. The mol-ecule was also characterized spectroscopically and its thermal stability investigated by differential scanning calorimetry and by thermogravimetric analysis. © Vusak et al. 2020.The title compound, C15H17NO2S, was synthesized via a substitution reaction between 4-methyl-benzyl-amine and p-toluene-sulfonyl chloride. In the crystal, N-H⋯O hydrogen bonds link the mol-ecules, forming ribbons running along the b-axis direction. One of the aromatic rings hosts two inter-molecular C-H⋯π inter-actions that link these hydrogen-bonded ribbons into a three-dimensional network. © Stenfors et al. 2020.The title compound, C7H3F5INS, a penta-fluoro-sulfanyl (SF5) containing arene, was synthesized from 4-(penta-fluoro-sulfan-yl)benzo-nitrile and lithium tetra-methyl-piperidide following a variation to the standard approach, which features simple and mild conditions that allow direct access to tri-substituted SF5 inter-mediates that have not been demonstrated using previous methods. The mol-ecule displays a planar geometry with the benzene ring in the same plane as its three substituents. It lies on a mirror plane perpendicular to [010] with the iodo, cyano, and the sulfur and axial fluorine atoms of the penta-fluoro-sulfanyl substituent in the plane of the mol-ecule. The equatorial F atoms have symmetry-related counterparts generated by the mirror plane. The penta-fluoro-sulfanyl group exhibits a staggered fashion relative to the ring and the two hydrogen atoms ortho to the substituent. S-F bond lengths of the penta-fluoro-sulfanyl group are unequal the equatorial bond facing the iodo moiety has a longer distance [1.572 (3) Å] and wider angle compared to that facing the side of the mol-ecules with two hydrogen atoms [1.561 (4) Å]. As expected, the axial S-F bond is the longest [1.582 (5) Å]. In the crystal, in-plane C-H⋯F and N⋯I inter-actions as well as out-of-plane F⋯C inter-actions are observed. According to the Hirshfeld analysis, the principal inter-molecular contacts for the title compound are F⋯H (29.4%), F⋯I (15.8%), F⋯N (11.4%), F⋯F (6.0%), N⋯I (5.6%) and F⋯C (4.5%). © González Espiet et al. 2020.A copper(II) dimer with the deprotonated anion of 2-bromo-nicotinic acid (2-BrnicH), namely, tetrakis(μ-2-bromonicotinato-κ2 OO')bis[aquacopper(-II)](Cu-Cu), [Cu2(H2O)2(C6H3BrNO2)4] or [Cu2(H2O)2(2-Brnic)4], (1), was prepared by the reaction of copper(II) chloride dihydrate and 2-bromo-nicotinic acid in water. The copper(II) ion in 1 has a distorted square-pyramidal coordination environment, achieved by four carboxyl-ate O atoms in the basal plane and the water mol-ecule in the apical position. The pair of symmetry-related copper(II) ions are connected into a centrosymmetric paddle-wheel dinuclear cluster [Cu⋯Cu = 2.6470 (11) Å] via four O,O'-bridging 2-bromo-nicotinate ligands in the syn-syn coordination mode. In the extended structure of 1, the cluster mol-ecules are assembled into an infinite two-dimensional hydrogen-bonded network lying parallel to the (001) plane via strong O-H⋯O and O-H⋯N hydrogen bonds, leading to the formation of various hydrogen-bond ring motifs dimeric R 2 2(8) and R 2 2(16) loops and a tetra-meric R 4 4(16) loop. The Hirshfeld surface analysis was also performed in order to better illustrate the nature and abundance of the inter-molecular contacts in the structure of 1. © Politeo et al. 2020.The reaction of [Se8][B12F11NH3]2 with acetone and subsequent crystallization from acetone/diethyl ether yielded the selenium cation [Se(CH2C(O)CH3)3]+ as a by-product, which is stabilized by the weakly coordinating undeca-fluorinated anion [B12F11NH3]-. While attempting to crystallize pure [Se8][B12F11NH3]2, the structure of the isolated product, namely, tris-(2-oxoprop-yl)selenium 1-ammonio-undeca-fluoro-dodeca-borate, was surprising. The cation [Se(CH2C(O)CH3)3]+ represents the first example for a cationic selenium compound with three ketone functional groups located in the β-position with respect to the selenium atom. The cation possesses almost trigonal-pyramidal C 3 symmetry and forms hydrogen bonds to the ammonio group of the anion. © Jenne and Nierstenhöfer 2020.