Information card for entry 4302595

Structure parameters

• Formula: C22 H32 Cl N3 Ni O S2
• Calculated formula: C22 H32 Cl N3 Ni O S2
• SMILES: [Ni]12(Sc3ccc(Cl)cc3)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: 9.4268 ± 0.0005 Å
• b: 9.4493 ± 0.0005 Å
• c: 15.4461 ± 0.0008 Å
• α: 89.687 ± 0.001°
• β: 83.513 ± 0.001°
• γ: 66.371 ± 0.001°
• Cell volume: 1251.26 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No