Information card for entry 4309917

Structure parameters

• Chemical name: di[υ~2~-(N,N'-bis(2-mercaptoκ^1^Ni',κ^1^Ni''-2-methylprop-1-yl) -1S*κ^1^Ni',3R*κ^1^Ni''-cyclohexanediamine)nickel(II)] 2 dimethylformamide solvate
• Formula: C38 H78 N6 Ni2 O2 S4
• Calculated formula: C38 H78 N6 Ni2 O2 S4
• SMILES: C1C(C)(C)S[Ni]23[NH]1C[C@@H]1C[C@H](C[NH]4CC(C)(C)S[Ni]54[NH](CC(C)(C)S5)C[C@H]4C[C@@H](C[NH]2CC(C)(C)S3)CCC4)CCC1.CN(C)C=O.CN(C)C=O
• Title of publication: Structural and Spectroscopic Features of Mono- and Binuclear Nickel(II) Complexes with Tetradentate N(amine)2S(thiolate)2 Ligation
• Authors of publication: Robert T. Stibrany; Stephen Fox; Parimal K. Bharadwaj; Harvey J. Schugar; Joseph A. Potenza
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 8234 - 8242
• a: 10.435 ± 0.007 Å
• b: 10.702 ± 0.001 Å
• c: 12.251 ± 0.003 Å
• α: 94.87 ± 0.01°
• β: 111.17 ± 0.01°
• γ: 107.785 ± 0.007°
• Cell volume: 1185.1 ± 0.9 ų
• Cell temperature: 297 ± 1 K
• Ambient diffraction temperature: 297 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0642
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1301
• Weighted residual factors for all reflections included in the refinement: 0.1391
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No