Information card for entry 4342791

Structure parameters

• Formula: C32 H32 N8 Ni4 O4 S4
• Calculated formula: C32 H32 N8 Ni4 O4 S4
• Title of publication: Accessing Ni(III)-Thiolate Versus Ni(II)-Thiyl Bonding in a Family of Ni-N2S2 Synthetic Models of NiSOD.
• Authors of publication: Broering, Ellen P.; Dillon, Stephanie; Gale, Eric M.; Steiner, Ramsey A.; Telser, Joshua; Brunold, Thomas C.; Harrop, Todd C.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 8
• Pages of publication: 3815 - 3828
• a: 19.4038 ± 0.0019 Å
• b: 13.795 ± 0.0014 Å
• c: 15.5713 ± 0.0016 Å
• α: 90°
• β: 126.852 ± 0.001°
• γ: 90°
• Cell volume: 3335.2 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No