Information card for entry 4326428

Structure parameters

• Formula: C13 H20 K N3 Ni O2 S2
• Calculated formula: C13 H20 K N3 Ni O2 S2
• SMILES: [K+].[Ni]123SCC[N]2(CC(=O)N3CCS1)Cc1ncccc1.OC
• Title of publication: Toward Functional Ni-SOD Biomimetics: Achieving a Structural/Electronic Correlation with Redox Dynamics
• Authors of publication: Eric M. Gale; Andrew C. Simmonett; Joshua Telser; Henry F. Schaefer; Todd C. Harrop
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 9216 - 9218
• a: 16.4659 ± 0.0012 Å
• b: 11.9297 ± 0.0009 Å
• c: 17.6594 ± 0.0013 Å
• α: 90°
• β: 95.571 ± 0.001°
• γ: 90°
• Cell volume: 3452.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0635
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No