Information card for entry 4341475

Structure parameters

• Formula: C84 H87 Cu3 F6 N9 O3 P7
• Calculated formula: C84 H87 Cu3 F6 N9 O3 P7
• Title of publication: Assembly, Structure, and Reactivity of Cu4S and Cu3S Models for the Nitrous Oxide Reductase Active Site, CuZ*.
• Authors of publication: Johnson, Brittany J.; Lindeman, Sergey V.; Mankad, Neal P.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 19
• Pages of publication: 10611 - 10619
• a: 13.105 ± 0.0002 Å
• b: 22.7156 ± 0.0003 Å
• c: 29.5406 ± 0.0004 Å
• α: 79.6448 ± 0.001°
• β: 82.6818 ± 0.0013°
• γ: 75.0872 ± 0.0013°
• Cell volume: 8328.8 ± 0.2 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0499
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No