Information card for entry 4346547

Structure parameters

• Formula: C42 H43 Fe Ni O P2 S2
• Calculated formula: C42 H43 Fe Ni O 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: 8.6228 ± 0.0003 Å
• b: 23.8083 ± 0.0009 Å
• c: 9.7696 ± 0.0004 Å
• α: 90°
• β: 112.438 ± 0.0014°
• γ: 90°
• Cell volume: 1853.8 ± 0.12 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183.15 K
• Number of distinct elements: 7
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0676
• Weighted residual factors for all reflections included in the refinement: 0.0719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No