Information card for entry 4305627

Structure parameters

• Formula: C25 H48 Fe3 O4 P2 S6
• Calculated formula: C25 H48 Fe3 O4 P2 S6
• 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: 17.243 ± 0.003 Å
• b: 11.4089 ± 0.0018 Å
• c: 18.414 ± 0.003 Å
• α: 90°
• β: 92.939 ± 0.004°
• γ: 90°
• Cell volume: 3617.7 ± 1 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• 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: 0.1
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4305626
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No