Information card for entry 7109294

Structure parameters

• Formula: C63 H52 Fe2 N O6 P3 S2
• Calculated formula: C63 H52 Fe2 N O6 P3 S2
• Title of publication: [FeFe] hydrogenase active site modeling: a key intermediate bearing a thiolate proton and Fe hydride
• Authors of publication: Yu-Chiao Liu; Kai-Ti Chu; Ruei-Lin Jhang; Gene-Hsiang Lee; Ming-Hsi Chiang
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 4743
• a: 10.5359 ± 0.0008 Å
• b: 34.925 ± 0.003 Å
• c: 15.6065 ± 0.0012 Å
• α: 90°
• β: 104.078 ± 0.002°
• γ: 90°
• Cell volume: 5570.2 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.1255
• Residual factor for significantly intense reflections: 0.1066
• Weighted residual factors for significantly intense reflections: 0.1956
• Weighted residual factors for all reflections included in the refinement: 0.2032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.293
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No