Information card for entry 4132140

Structure parameters

• Formula: C87.5 H64 Cl F9 Fe3 N12 O13 S3
• Calculated formula: C87.5001 H64.0002 Cl1.0002 F9 Fe3 N12 O13 S3
• 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: 23.4333 ± 0.0011 Å
• b: 23.4333 ± 0.0011 Å
• c: 9.796 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4658.5 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• Space group number: 147
• Hermann-Mauguin space group symbol: P -3
• Hall space group symbol: -P 3
• Residual factor for all reflections: 0.0886
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1678
• Weighted residual factors for all reflections included in the refinement: 0.1836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No