Information card for entry 7117486

Structure parameters

• Formula: C76 H92 Cu4 N8 S
• Calculated formula: C76 H92 Cu4 N8 S
• Title of publication: A Cu4S model for the nitrous oxide reductase active sites supported only by nitrogen ligands
• Authors of publication: Johnson, Brittany J.; Antholine, William E.; Lindeman, Sergey V.; Mankad, Neal P.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 59
• Pages of publication: 11860 - 11863
• a: 21.82156 ± 0.00006 Å
• b: 21.82156 ± 0.00006 Å
• c: 21.82156 ± 0.00006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10391 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 218
• Hermann-Mauguin space group symbol: P -4 3 n
• Hall space group symbol: P -4n 2 3
• Residual factor for all reflections: 0.0253
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.0674
• Weighted residual factors for all reflections included in the refinement: 0.0684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No