Information card for entry 4132142

Structure parameters

• Formula: C91.07 H66.15 Cl6.15 F6 Fe4 N12 O12 S2
• Calculated formula: C91.075 H66.15 Cl6.15 F6 Fe4 N12 O12 S2
• Title of publication: A Thermodynamic Model for Redox-Dependent Binding of Carbon Monoxide at Site-Differentiated, High Spin Iron Clusters.
• Authors of publication: Arnett, Charles H.; Chalkley, Matthew J.; Agapie, Theodor
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 16
• Pages of publication: 5569 - 5578
• a: 14.4988 ± 0.0005 Å
• b: 45.032 ± 0.002 Å
• c: 14.6559 ± 0.0007 Å
• α: 90°
• β: 106.58 ± 0.002°
• γ: 90°
• Cell volume: 9171.1 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 99.97 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1225
• Residual factor for significantly intense reflections: 0.1018
• Weighted residual factors for significantly intense reflections: 0.2745
• Weighted residual factors for all reflections included in the refinement: 0.2913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No