Information card for entry 4111007

Structure parameters

• Formula: C35 H43 Fe N3 O2
• Calculated formula: C35 H43 Fe N3 O2
• SMILES: [Fe]12([N](=C(C)c3[n]1c(ccc3)C(=[N]2c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C)(C#[O])C#[O]
• Title of publication: Electronic Structure of Bis(imino)pyridine Iron Dichloride, Monochloride, and Neutral Ligand Complexes: A Combined Structural, Spectroscopic, and Computational Study
• Authors of publication: Suzanne C. Bart; Krzysztof Chłopek; Eckhard Bill; Marco W. Bouwkamp; Emil Lobkovsky; Frank Neese; Karl Wieghardt; Paul J. Chirik
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 13901 - 13912
• a: 8.556 ± 0.0007 Å
• b: 8.8969 ± 0.0008 Å
• c: 22.528 ± 0.002 Å
• α: 86.487 ± 0.003°
• β: 84.879 ± 0.003°
• γ: 69.785 ± 0.003°
• Cell volume: 1602 ± 0.2 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: 0.0524
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No