Information card for entry 4346546

Structure parameters

• Formula: C39 H43 B F4 Fe Ni O2 P2 S2
• Calculated formula: C39 H43 B F4 Fe Ni O2 P2 S2
• SMILES: [Ni]123456([Fe]78([P](CC[P]7(c7ccccc7)c7ccccc7)(c7ccccc7)c7ccccc7)([S]1CCC[S]28)C#[O])[cH]1[cH]3[cH]4[cH]6[cH]51.O1CCCC1.[B](F)(F)(F)[F-]
• 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: 13.8768 ± 0.0005 Å
• b: 14.4157 ± 0.0005 Å
• c: 18.7392 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3748.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 9
• 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: 0.0579
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No