Information card for entry 4076437

Structure parameters

• Formula: C41 H58 Fe N4 O3
• Calculated formula: C41 H58 Fe N4 O3
• SMILES: CC1c2cc(cc3C(C)=[N](c4c(cccc4C(C)C)C(C)C)[Fe](C#[O])(C#[O])([N]=1c1c(cccc1C(C)C)C(C)C)[n]23)N(C)C.O(CC)CC
• Title of publication: Bis(imino)pyridine Iron Dinitrogen Compounds Revisited: Differences in Electronic Structure Between Four- and Five-Coordinate Derivatives.
• Authors of publication: E Stieber, S Chantal; Milsmann, Carsten; Hoyt, Jordan M.; Turner, Zoë R; Finkelstein, Kenneth D.; Wieghardt, Karl; Debeer, Serena; Chirik, Paul J.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 6
• Pages of publication: 2275 - 2285
• a: 10.5183 ± 0.0002 Å
• b: 17.8814 ± 0.0003 Å
• c: 21.2857 ± 0.0004 Å
• α: 90°
• β: 100.397 ± 0.001°
• γ: 90°
• Cell volume: 3937.72 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0374
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections included in the refinement: 0.0798
• Goodness-of-fit parameter for all reflections included in the refinement: 0.673
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No