Information card for entry 4107034

Structure parameters

• Formula: C43 H58 Fe N4
• Calculated formula: C43 H58 Fe N4
• SMILES: CC1c2cccc3C(C)=[N](c4c(cccc4C(C)C)C(C)C)[Fe]([N]=1c1c(cccc1C(C)C)C(C)C)([n]23)=NC1C2CC3CC(CC1C3)C2
• 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: 28.832 ± 0.002 Å
• b: 14.4148 ± 0.0012 Å
• c: 20.7661 ± 0.0014 Å
• α: 90°
• β: 94.196 ± 0.006°
• γ: 90°
• Cell volume: 8607.4 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1911
• Residual factor for significantly intense reflections: 0.1711
• Weighted residual factors for significantly intense reflections: 0.4043
• Weighted residual factors for all reflections included in the refinement: 0.4151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No