Information card for entry 4132144

Structure parameters

• Formula: C92 H65 F3 Fe4 N15 O8 S
• Calculated formula: C92 H65 F3 Fe4 N15 O8 S
• 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: 12.349 ± 0.004 Å
• b: 15.527 ± 0.007 Å
• c: 21.471 ± 0.008 Å
• α: 78.351 ± 0.013°
• β: 79.352 ± 0.012°
• γ: 88.53 ± 0.013°
• Cell volume: 3962 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.1309
• Residual factor for significantly intense reflections: 0.0877
• Weighted residual factors for significantly intense reflections: 0.2192
• Weighted residual factors for all reflections included in the refinement: 0.2596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No