Information card for entry 4341476

Structure parameters

• Formula: C72 H63 Cu3 I N3 P6 S
• Calculated formula: C72 H63 Cu3 I N3 P6 S
• 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: 13.7161 ± 0.0003 Å
• b: 13.9702 ± 0.0004 Å
• c: 20.598 ± 0.0005 Å
• α: 108.46 ± 0.002°
• β: 90.8367 ± 0.0019°
• γ: 118.571 ± 0.003°
• Cell volume: 3221.96 ± 0.19 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: 0.0476
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1148
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No