Information card for entry 4107030

Structure parameters

• Formula: C43 H58 Fe N4
• Calculated formula: C43 H58 Fe N4
• SMILES: C1(=[N](c2c(cccc2C(C)C)C(C)C)[Fe]2(=NC34CC5CC(C3)CC(C5)C4)[N](=C(C)c3cccc1[n]23)c1c(cccc1C(C)C)C(C)C)C
• Title of publication: Synthesis and Electronic Structure Determination of N-Alkyl-Substituted Bis(imino)pyridine Iron Imides Exhibiting Spin Crossover Behavior
• Authors of publication: Amanda C. Bowman; Carsten Milsmann; Eckhard Bill; Zoë R. Turner; Emil Lobkovsky; Serena DeBeer; Karl Wieghardt; Paul J. Chirik
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 17353 - 17369
• a: 8.8669 ± 0.0005 Å
• b: 19.9508 ± 0.001 Å
• c: 10.3408 ± 0.0005 Å
• α: 90°
• β: 92.519 ± 0.003°
• γ: 90°
• Cell volume: 1827.54 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0632
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.0987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No