Information card for entry 4312086

Structure parameters

• Formula: C12 H19 N3 Ni O2 S2
• Calculated formula: C12 H19 N3 Ni O2 S2
• SMILES: [Ni]1234SC(=O)C(=[N]2CCC[NH]3CCC[N]4=C(C(=O)S1)C)C
• Title of publication: Ligand Oxidations in High-Spin Nickel Thiolate Complexes and Zinc Analogues
• Authors of publication: Balwant S. Chohan; Steven C. Shoner; Julie A. Kovacs; Michael J. Maroney
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 7726 - 7734
• a: 13.626 ± 0.003 Å
• b: 7.605 ± 0.005 Å
• c: 14.902 ± 0.004 Å
• α: 90°
• β: 102.81 ± 0.02°
• γ: 90°
• Cell volume: 1505.8 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1072
• Residual factor for significantly intense reflections: 0.0718
• Weighted residual factors for all reflections: 0.1982
• Weighted residual factors for significantly intense reflections: 0.1786
• Goodness-of-fit parameter for all reflections: 1.501
• Goodness-of-fit parameter for significantly intense reflections: 1.619
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No