Information card for entry 4346548

Structure parameters

• Formula: C37 H39 B Cl2 F4 Fe Ni O P2 S2
• Calculated formula: C37 H39 B Cl2 F4 Fe Ni O P2 S2
• SMILES: [Ni]123456([Fe]78([S]1CCC[S]27)([P](c1ccccc1)(c1ccccc1)CC[P]8(c1ccccc1)c1ccccc1)C#[O])[cH]1[cH]3[cH]5[c]6([cH]41)C.ClCCl.[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: 25.8149 ± 0.0017 Å
• b: 11.352 ± 0.0006 Å
• c: 15.4306 ± 0.0011 Å
• α: 90°
• β: 122.06 ± 0.002°
• γ: 90°
• Cell volume: 3832.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 10
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0351
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No