Information card for entry 4132139

Structure parameters

• Formula: C60.51 H40.06 Cl1.01 F9 Fe3 N6 O12 S3
• Calculated formula: C60.5053 H40.06 Cl1.0106 F9 Fe3 N6 O12 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: 12.5224 ± 0.0006 Å
• b: 12.8854 ± 0.0006 Å
• c: 21.9843 ± 0.0011 Å
• α: 93.576 ± 0.002°
• β: 103.138 ± 0.002°
• γ: 118.4 ± 0.0018°
• Cell volume: 2977.9 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0693
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No