Information card for entry 4130640

Structure parameters

• Formula: C93 H128 Cl2 Cu4 K N8 O7 S
• Calculated formula: C93 H128 Cl2 Cu4 K N8 O7 S
• Title of publication: A One-Hole Cu₄S Cluster with N₂O Reductase Activity: A Structural and Functional Model for Cu_Z.
• Authors of publication: Johnson, Brittany J.; Antholine, William E.; Lindeman, Sergey V.; Graham, Michael J.; Mankad, Neal P.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 40
• Pages of publication: 13107 - 13110
• a: 15.17028 ± 0.00012 Å
• b: 22.32611 ± 0.00016 Å
• c: 29.9089 ± 0.0003 Å
• α: 90°
• β: 102.991 ± 0.0009°
• γ: 90°
• Cell volume: 9870.67 ± 0.15 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.086
• Residual factor for significantly intense reflections: 0.0761
• Weighted residual factors for significantly intense reflections: 0.2148
• Weighted residual factors for all reflections included in the refinement: 0.227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No