Information card for entry 4302048

Structure parameters

• Formula: C30 H46 Fe N6
• Calculated formula: C30 H46 Fe N6
• 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: 9.739 ± 0.0005 Å
• b: 16.4698 ± 0.0008 Å
• c: 20.7204 ± 0.001 Å
• α: 90°
• β: 119.165 ± 0.002°
• γ: 90°
• Cell volume: 2902.2 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0999
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1269
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No