Information card for entry 4129947

Structure parameters

• Formula: C20 H35 Fe I N2 O3 P2
• Calculated formula: C20 H35 Fe I N2 O3 P2
• SMILES: I[Fe]12([P](CC)(CC)CN(C)C[P]1(CC)CC)([n]1c(OC)cccc1CC2=O)C#[O]
• Title of publication: A Functional Model of [Fe]-Hydrogenase.
• Authors of publication: Xu, Tao; Yin, Chih-Juo Madeline; Wodrich, Matthew D.; Mazza, Simona; Schultz, Katherine M.; Scopelliti, Rosario; Hu, Xile
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 10
• Pages of publication: 3270 - 3273
• a: 9.9016 ± 0.0016 Å
• b: 11.7995 ± 0.001 Å
• c: 21.0437 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2458.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0324
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0594
• Weighted residual factors for all reflections included in the refinement: 0.0617
• Goodness-of-fit parameter for all reflections included in the refinement: 1.206
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No