Information card for entry 4305625

Structure parameters

• Formula: C94 H116 Fe6 O11 P2 S16
• Calculated formula: C94 H116 Fe6 O11 P2 S16
• Title of publication: Precursors to [FeFe]-Hydrogenase Models: Syntheses of Fe2(SR)2(CO)6 from CO-Free Iron Sources
• Authors of publication: Phillip I. Volkers; Christine A. Boyke; Jinzhu Chen; Thomas B. Rauchfuss; C. Matthew Whaley; Scott R. Wilson; Haijun Yao
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 7002 - 7008
• a: 12.409 ± 0.005 Å
• b: 14.658 ± 0.005 Å
• c: 16.276 ± 0.006 Å
• α: 72.961 ± 0.006°
• β: 80.745 ± 0.007°
• γ: 65.861 ± 0.006°
• Cell volume: 2580.1 ± 1.7 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2241
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.1245
• Goodness-of-fit parameter for all reflections included in the refinement: 0.853
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No