Information card for entry 4132141

Structure parameters

• Formula: C90.6 H68.17 Cl4.26 F6 Fe4 N12 O10.62 S2
• Calculated formula: C90.601 H68.17 Cl4.266 F6 Fe4 N12 O10.617 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: 15.486 ± 0.002 Å
• b: 15.4964 ± 0.0018 Å
• c: 19.448 ± 0.002 Å
• α: 100.128 ± 0.002°
• β: 93.878 ± 0.004°
• γ: 93.078 ± 0.003°
• Cell volume: 4573.6 ± 0.9 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: 0.1245
• Residual factor for significantly intense reflections: 0.0807
• Weighted residual factors for significantly intense reflections: 0.2239
• Weighted residual factors for all reflections included in the refinement: 0.2577
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No