Information card for entry 4326429

Structure parameters

• Formula: C25 H36 N6 Ni2 O3 S4
• Calculated formula: C25 H36 N6 Ni2 O3 S4
• Title of publication: Toward Functional Ni-SOD Biomimetics: Achieving a Structural/Electronic Correlation with Redox Dynamics
• Authors of publication: Eric M. Gale; Andrew C. Simmonett; Joshua Telser; Henry F. Schaefer; Todd C. Harrop
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 9216 - 9218
• a: 10.985 ± 0.0006 Å
• b: 11.9682 ± 0.0006 Å
• c: 12.4322 ± 0.0007 Å
• α: 73.87 ± 0.001°
• β: 73.077 ± 0.001°
• γ: 75.225 ± 0.001°
• Cell volume: 1474.92 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0333
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0724
• Weighted residual factors for all reflections included in the refinement: 0.0745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No