Information card for entry 4346549

Structure parameters

• Formula: C37 H39 B F4 Fe Ni O P2 S2
• Calculated formula: C37 H39 B F4 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: 10.4724 ± 0.0018 Å
• b: 30.158 ± 0.005 Å
• c: 12.995 ± 0.002 Å
• α: 90°
• β: 106.298 ± 0.0019°
• γ: 90°
• Cell volume: 3939.2 ± 1.1 ų
• Cell temperature: 179 ± 2 K
• Ambient diffraction temperature: 179.15 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.0885
• Goodness-of-fit parameter for all reflections included in the refinement: 0.942
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No