Information card for entry 4317724

Structure parameters

• Formula: C57 H45 Fe0.5 N3.5 O1.5 P3
• Calculated formula: C58 H45 Fe0.5 N3.5 O P3
• Title of publication: Preparative and Structural Studies on the Carbonyl Cyanides of Iron, Manganese, and Ruthenium: Fundamentals Relevant to the Hydrogenases
• Authors of publication: Stephen M. Contakes; Sodio C. N. Hsu; Thomas B. Rauchfuss; Scott R. Wilson
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 1670 - 1678
• a: 23.84 ± 0.006 Å
• b: 20.405 ± 0.005 Å
• c: 19.321 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9399 ± 4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0845
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.1356
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No