Information card for entry 4328689

Structure parameters

• Formula: C35 H47 Fe N5
• Calculated formula: C35 H47 Fe N5
• SMILES: C(C1c2cccc3C(CC)=[N](c4c(cccc4C(C)C)C(C)C)[Fe]([N]=1c1c(cccc1C(C)C)C(C)C)([n]23)[N]#N)C
• Title of publication: Bis(imino)pyridine Iron Dinitrogen Compounds Revisited: Differences in Electronic Structure Between Four- and Five-Coordinate Derivatives.
• Authors of publication: S. Chantal E. Stieber; Carsten Milsmann; Jordan M. Hoyt; Zoë R. Turner; Kenneth D. Finkelstein; Karl Wieghardt; Serena DeBeer; Paul J. Chirik
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 3770 - 3785
• a: 11.7453 ± 0.0008 Å
• b: 13.4821 ± 0.0009 Å
• c: 21.1639 ± 0.0014 Å
• α: 90°
• β: 105.877 ± 0.001°
• γ: 90°
• Cell volume: 3223.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections included in the refinement: 0.0808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No