Information card for entry 4317723

Structure parameters

• Formula: C39 H30 Fe0.5 N3 O P2
• Calculated formula: C39 H30 Fe0.5 N3 O P2
• 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: 12.955 ± 0.003 Å
• b: 13.213 ± 0.003 Å
• c: 20.003 ± 0.005 Å
• α: 90°
• β: 106.528 ± 0.004°
• γ: 90°
• Cell volume: 3282.5 ± 1.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• 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: 0.1087
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No