Information card for entry 4302047

Structure parameters

• Formula: C46 H46 Fe N6 O4
• Calculated formula: C46 H46 Fe N6 O4
• Title of publication: Reduction Chemistry of Aryl- and Alkyl-Substituted Bis(imino)pyridine Iron Dihalide Compounds: Molecular and Electronic Structures of [(PDI)2Fe] Derivatives
• Authors of publication: Bradley M. Wile; Ryan J. Trovitch; Suzanne C. Bart; Aaron M. Tondreau; Emil Lobkovsky; Carsten Milsmann; Eckhard Bill; Karl Wieghardt; Paul J. Chirik
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 4190 - 4200
• a: 18.0838 ± 0.0014 Å
• b: 15.9439 ± 0.0019 Å
• c: 15.4641 ± 0.0016 Å
• α: 90°
• β: 91.886 ± 0.004°
• γ: 90°
• Cell volume: 4456.3 ± 0.8 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0787
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1187
• Weighted residual factors for all reflections included in the refinement: 0.1306
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No