Information card for entry 4309920

Structure parameters

• Chemical name: N,N'-bis-(2-methyl-2-mercapto-prop-1-yl)-1,3-diamino -2,2-dimethyl-propanenickel(II)
• Formula: C13 H28 N2 Ni S2
• Calculated formula: C13 H28 N2 Ni S2
• SMILES: [Ni]123[NH](CC(C[NH]1CC(S3)(C)C)(C)C)CC(S2)(C)C
• 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: 11.852 ± 0.002 Å
• b: 14.115 ± 0.003 Å
• c: 10.878 ± 0.002 Å
• α: 90°
• β: 111.5 ± 0.03°
• γ: 90°
• Cell volume: 1693.2 ± 0.7 ų
• Cell temperature: 298 ± 1 K
• Ambient diffraction temperature: 298 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0794
• Weighted residual factors for all reflections included in the refinement: 0.0826
• 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