Information card for entry 4122749

Structure parameters

• Formula: C72 H55 B Cl2 F24 Fe2 N2 O4 P2 S2
• Calculated formula: C72 H55 B Cl2 F24 Fe2 N2 O4 P2 S2
• Title of publication: Intramolecular Iron-Mediated C-H Bond Heterolysis with an Assist of Pendant Base in a [FeFe]-Hydrogenase Model.
• Authors of publication: Zheng, Dehua; Wang, Ning; Wang, Mei; Ding, Shengda; Ma, Chengbing; Darensbourg, Marcetta Y.; Hall, Michael B.; Sun, Licheng
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Pages of publication: 141007112505006
• a: 12.7976 ± 0.0013 Å
• b: 13.3807 ± 0.0013 Å
• c: 13.8252 ± 0.0014 Å
• α: 96.816 ± 0.002°
• β: 106.05 ± 0.002°
• γ: 117.22 ± 0.002°
• Cell volume: 1938.2 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 10
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0508
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No