Information card for entry 4122751

Structure parameters

• Formula: C39 H42 Fe2 N2 O4 P2 S2
• Calculated formula: C39 H42 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: 18.1015 ± 0.0009 Å
• b: 18.1158 ± 0.0009 Å
• c: 23.999 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7869.8 ± 0.7 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.102
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No