subject: Structure Reports Online [print this page] Bromido(3,5-dimethylpyrazole-N)[hydrotris(3,5-dimethylpyrazolyl)borato-3N,N',N'']copper(II)
X.-J. Zhang, J. Han, C.-G. Wang and Y.-H. Xing
Abstract: In the title copper complex, [CuBr(C15H22BN6)(C5H8N2)], the CuII atom is coordinated by one Br atom, three N atoms from the hydrotris(3,5-dimethylpyrazolyl)borate ligand and one N atom from the 3,5-dimethylpyrazole ligand, forming a distorted trigonal-bipyramidal geometry. The equatorial positions are occupied by the Br atom and the N atoms of the hydrotris(3,5-dimethylpyrazolyl)borate ligand
4-(3,5-Dimethyl-1H-pyrazol-4-ylmethyl)-3,5-dimethyl-1H-pyrazol-2-ium dihydrogen phosphate: a combined X-ray and DFT study
D. K. Hazra, R. Chatterjee, M. Ali and M. Mukherjee
Abstract: The molecular structure of the title salt, C11H17N4+H2PO4-, has been determined from single-crystal X-ray analysis and compared with the structure calculated by density functional theory (DFT) at the BLYP level. The crystal packing in the title compound is stabilized primarily by intermolecular N-HO, O-HN and O-HO hydrogen bonds and - stacking interactions, and thus a three-dimensional supramolecular honeycomb network consisting of R42(10), R44(14) and R44(24) ring motifs is established. The HOMO-LUMO energy gap (1.338 eV; HOMO is the highest occupied molecular orbital and LUMO is the lowest unoccupied molecular orbital) indicates a high chemical reactivity for the title compound.
Formula: C11H17N4+H2PO4-
Bromido(3,5-dimethylpyrazole-N)[hydrotris(3,5-dimethylpyrazolyl)borato-3N,N',N'']copper(II) X.-J. Zhang, J. Han, C.-G. Wang and Y.-H. Xing Abstract: In the title copper complex, [CuBr(C15H22BN6)(C5H8N2)], the CuII atom is coordinated by one Br atom, three N atoms from the hydrotris(3,5-dimethylpyrazolyl)borate ligand and one N atom from the 3,5-dimethylpyrazole ligand, forming a distorted trigonal-bipyramidal geometry.
Structure Reports Online
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