Information card for entry 4306187

Structure parameters

• Formula: C35 H38 B N7 Ni S2
• Calculated formula: C35 H38 B N7 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: 11.9864 ± 0.0006 Å
• b: 22.9361 ± 0.0012 Å
• c: 13.8614 ± 0.0007 Å
• α: 90°
• β: 111.214 ± 0.001°
• γ: 90°
• Cell volume: 3552.6 ± 0.3 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: 0.0466
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No