2-(4-Chloro­benzo­yl)-1-(diamino­methyl­ene)hydrazinium chloride monohydrate

In the cation of the title compound, C8H10ClN4O+·Cl−·H2O, the guanidinium group is planar (maximum deviation = 0.0001 Å) and nearly perpendicular to carboxamide group, making a dihedral angle of 87.0 (3)°. The N atoms of the guanidine fragment have a planar trigonal configuration and the N atom of the carboxamide group adopts a pyramidal configuration. In the crystal structure, inter­molecular N—H⋯O, N—H⋯Cl and O—H⋯Cl hydrogen bonds link the cations, anions and water mol­ecules into layers parallel to the bc plane

N 3-[(E)-Morpholin-4-yl­methyl­idene]-1-phenyl-1H-1,2,4-triazole-3,5-diamine monohydrate

In the title compound, C13H16N6O·H2O, the mean planes of the benzene and 1,2,4-triazole rings form a dihedral angle of 54.80 (5)°. The N atom of the amino group adopts a trigonal–pyramidal configuration. Conjugation in the amidine N=C—N fragment results in sufficient shortening of the formal single bond. In the crystal, inter­molecular N—H⋯O and O—H⋯N hydrogen bonds link mol­ecules into double layers parallel to the bc plane

The HITRAN2020 Molecular Spectroscopic Database

The HITRAN database is a compilation of molecular spectroscopic parameters. It was established in the early 1970s and is used by various computer codes to predict and simulate the transmission and emission of light in gaseous media (with an emphasis on terrestrial and planetary atmospheres). The HITRAN compilation is composed of five major components: the line-by-line spectroscopic parameters required for high-resolution radiative-transfer codes, experimental infrared absorption cross-sections (for molecules where it is not yet feasible for representation in a line-by-line form), collision-induced absorption data, aerosol indices of refraction, and general tables (including partition sums) that apply globally to the data. This paper describes the contents of the 2020 quadrennial edition of HITRAN. The HITRAN2020 edition takes advantage of recent experimental and theoretical data that were meticulously validated, in particular, against laboratory and atmospheric spectra. The new edition replaces the previous HITRAN edition of 2016 (including its updates during the intervening years). All five components of HITRAN have undergone major updates. In particular, the extent of the updates in the HITRAN2020 edition range from updating a few lines of specific molecules to complete replacements of the lists, and also the introduction of additional isotopologues and new (to HITRAN) molecules: SO, CH3F, GeH4, CS2, CH3I and NF3. Many new vibrational bands were added, extending the spectral coverage and completeness of the line lists. Also, the accuracy of the parameters for major atmospheric absorbers has been increased substantially, often featuring sub-percent uncertainties. Broadening parameters associated with the ambient pressure of water vapor were introduced to HITRAN for the first time and are now available for several molecules. The HITRAN2020 edition continues to take advantage of the relational structure and efficient interface available at www.hitran.org and the HITRAN Application Programming Interface (HAPI). The functionality of both tools has been extended for the new edition

Slipped μ-indenyl triple-decker complexes containing (C 4Me4)Co and (C5R5)Ru fragments

Slipped triple-decker complexes with a bridging indenyl ligand, namely [Cb*Co(μ:η5:η6-C9H 7)CoCb*]+ (2, Cb* = C4Me 4) and [Cb*Co(μ:η6-C9H 7)Ru(C5R5)]+ (R = H, 5a; Me, 5b), have been synthesised by electrophilic stacking of [Cb* Co(η5-C9H7)] (1) with [Cb*Co(MeCN)3]+ or [(C5R 5)Ru-(MeCN)3]+ (R = H, Me), respectively. A similar reaction of [(C5R5)Ru(η5-C 9H7)] (R = H, 3a; Me, 3b) with [Cb*Co-(MeCN) 3]+ affords the cations [(C5R 5)Ru(μ:η5:η6-C9H 7)-CoCb*]+ (R = H, 4a; Me, 4b), which are isomeric with 5a,b. Stacking of [Ru(η5-C9H7)2] (7) with [Cb*Co(MeCN)3]+ or [Cb*CoI] x/TlBF4 gives the triple-decker complex [(η5-C9H7)-Ru(μ:η5: η6-C9H7)CoCb*]+ (8). Further reaction of 8 with [Cp*RuCl]4/TlBF4 unexpectedly affords the slipped tetradecker ruthenium complex (Cp*Ru(μ:η5:η6-C9H 7)Ru(μ:η5:η6-C9H 7)RuCp*]2+ (11). The structures of [4b][Co(η-7,8-C2B9H11)2] and [Cp*Ru(η6-C9H7)] (6) have been determined by X-ray diffraction, and the electrochemical behaviour of the complexes prepared has been studied. © Wiley-VCH Verlag GmbH & Co. KGaA, 2006

(Tetramethylcyclobutadiene)cobalt complexes with monoanionic carborane ligands [9-L-7,8-C2B9H10]- (L = SMe2, NMe3 and py)

nido-Carborane 9-NMe3-7,8-C2B9H 11 (2c) was synthesized by CuSO4 oxidation of anion [7,8-C2B9H12]- in the presence of [Me3NH]+ in aqueous ammonia. Improved procedures for the preparation of nido-carboranes 9-SMe2-7,8-R2-7,8-C 2B9H9 (2a: R = H; 2b: R = Me) and 9-py-7,8-C2B9H11 (2d) were developed. nido-Carborane monoanions [9-L-7,8-R2-7,8-C2B 9H8]- (1a-1d), generated by deprotonation of 2a-2d by NaH, react with Cb*Co(CO)2I or [Cb*Co(MeCN) 3]+ (Cb* = C4Me4) to give complexes Cb*Co(η-9-L-7,8-R2-7,8-C2B 9H8) (3a-3d). The structures of carborane 2d and complexes 3a and 3d were determined by X-ray diffraction. Electrochemistry of the cobalt complexes was studied. © 2005 Elsevier B.V. All rights reserved