Information card for entry 4346551

Structure parameters

• Formula: C44 H37 Fe Ni O P2 S2
• Calculated formula: C44 H37 Fe Ni O P2 S2
• SMILES: [Ni]123456([Fe]7([P](c8ccccc8)(c8ccccc8)C=C[P]7(c7ccccc7)c7ccccc7)([S]1c1ccccc1)([S]2c1ccccc1)C#[O])[cH]1[cH]3[cH]4[cH]5[cH]61
• 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: 11.0127 ± 0.0007 Å
• b: 21.3183 ± 0.0014 Å
• c: 18.3474 ± 0.0012 Å
• α: 90°
• β: 99.419 ± 0.003°
• γ: 90°
• Cell volume: 4249.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0385
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No