Information card for entry 4309919

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]123SC(C)(C)C[NH]2CC(C[NH]3CC(S1)(C)C)(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: 11.771 ± 0.0015 Å
• b: 14.0419 ± 0.0017 Å
• c: 10.8293 ± 0.0013 Å
• α: 90°
• β: 110.946 ± 0.004°
• γ: 90°
• Cell volume: 1671.7 ± 0.4 ų
• Cell temperature: 233 ± 1 K
• Ambient diffraction temperature: 233 ± 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: 0.035
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.0758
• 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