Information card for entry 4302596

Structure parameters

• Formula: C20 H37 N3 Ni O S2
• Calculated formula: C20 H37 N3 Ni O S2
• SMILES: [Ni]12(SC(C)(C)C)SCCN1C(=O)c1[n]2cccc1.[N+](CC)(CC)(CC)CC
• Title of publication: Versatile Methodology Toward NiN2S2 Complexes as Nickel Superoxide Dismutase Models: Structure and Proton Affinity
• Authors of publication: Eric M. Gale; Ashis K. Patra; Todd C. Harrop
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 5620 - 5622
• a: 16.0011 ± 0.0018 Å
• b: 10.2682 ± 0.0012 Å
• c: 15.3266 ± 0.0017 Å
• α: 90°
• β: 110.734 ± 0.002°
• γ: 90°
• Cell volume: 2355.1 ± 0.5 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: 0.0774
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No