Information card for entry 4129690

Structure parameters

• Formula: C45 H58 Fe N4
• Calculated formula: C45 H58 Fe N4
• SMILES: [Fe]12(Nc3c(cccc3C(C)C)C(C)C)(Nc3c(cccc3[C]2(=[CH2]1)C)C(C)C)=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Three-coordinate iron(IV) bisimido complexes with aminocarbene ligation: synthesis, structure, and reactivity.
• Authors of publication: Wang, Lei; Hu, Lianrui; Zhang, Hezhong; Chen, Hui; Deng, Liang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 44
• Pages of publication: 14196 - 14207
• a: 11.046 ± 0.004 Å
• b: 13.437 ± 0.005 Å
• c: 15.899 ± 0.006 Å
• α: 67.416 ± 0.006°
• β: 73.222 ± 0.006°
• γ: 66.689 ± 0.005°
• Cell volume: 1974.8 ± 1.3 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1438
• Residual factor for significantly intense reflections: 0.0869
• Weighted residual factors for significantly intense reflections: 0.2309
• Weighted residual factors for all reflections included in the refinement: 0.2674
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No