Information card for entry 4302049

Structure parameters

• Formula: C126 H164 Fe2 N12 O2
• Calculated formula: C125 H162 Fe2 N12 O
• 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: 12.136 ± 0.002 Å
• b: 19.04 ± 0.003 Å
• c: 23.774 ± 0.004 Å
• α: 92.268 ± 0.009°
• β: 102.27 ± 0.008°
• γ: 90.946 ± 0.008°
• Cell volume: 5362 ± 1.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0691
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1356
• Weighted residual factors for all reflections included in the refinement: 0.1494
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No