Information card for entry 4346550

Structure parameters

• Formula: C46 H39 B Cl2 F4 Fe Ni O2 P2 S2
• Calculated formula: C46 H39 B Cl2 F4 Fe Ni O2 P2 S2
• Title of publication: Models of the Ni-L and Ni-SIa States of the [NiFe]-Hydrogenase Active Site.
• Authors of publication: Chambers, Geoffrey M.; Huynh, Mioy T.; Li, Yulong; Hammes-Schiffer, Sharon; Rauchfuss, Thomas B.; Reijerse, Edward; Lubitz, Wolfgang
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 2
• Pages of publication: 419 - 431
• a: 35.637 ± 0.009 Å
• b: 11.475 ± 0.003 Å
• c: 22.627 ± 0.005 Å
• α: 90°
• β: 97.862 ± 0.012°
• γ: 90°
• Cell volume: 9166 ± 4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 10
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0671
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1606
• Weighted residual factors for all reflections included in the refinement: 0.174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No