Information card for entry 4306186

Structure parameters

• Formula: C44 H39.5 B N7.5 Ni S2
• Calculated formula: C44 H39.5 B N7.5 Ni S2
• Title of publication: Harnessing Scorpionate Ligand Equilibria for Modeling Reduced Nickel Superoxide Dismutase Intermediates
• Authors of publication: Huaibo Ma; Swarup Chattopadhyay; Jeffrey L. Petersen; Michael P. Jensen
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 7966 - 7968
• a: 37.626 ± 0.002 Å
• b: 9.7449 ± 0.0006 Å
• c: 22.6279 ± 0.0015 Å
• α: 90°
• β: 92.636 ± 0.001°
• γ: 90°
• Cell volume: 8288 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0553
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No