Information card for entry 4129946

Structure parameters

• Formula: C13 H27 Fe I2 N O2 P2
• Calculated formula: C13 H27 Fe I2 N O2 P2
• 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: 8.3832 ± 0.0009 Å
• b: 9.528 ± 0.0007 Å
• c: 14.1771 ± 0.0019 Å
• α: 70.791 ± 0.009°
• β: 77.122 ± 0.01°
• γ: 86.609 ± 0.008°
• Cell volume: 1042.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0618
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1326
• Weighted residual factors for all reflections included in the refinement: 0.1402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No