Information card for entry 1567445

Structure parameters

• Formula: C42 H67 Fe N3
• Calculated formula: C42 H67 Fe N3
• SMILES: [Fe]1(N(c2c(cccc2C(C)C)C(C)C)C(C)(C)C)N(c2c(cccc2C(C)C)C(C)C)C(C)(C)C[NH]1C12CC3CC(C1)CC(C2)C3
• Title of publication: Stabilization of a high-spin three-coordinate Fe(iii) imidyl complex by radical delocalization
• Authors of publication: Yang, Po-Chun; Yu, Kuan-Po; Hsieh, Chi-Tien; Zou, Junjie; Fang, Chia-Te; Liu, Hsin-Kuan; Pao, Chih-Wen; Deng, Liang; Cheng, Mu-Jeng; Lin, Chun-Yi
• Journal of publication: Chemical Science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 33
• Pages of publication: 9637 - 9643
• a: 9.9409 ± 0.001 Å
• b: 36.563 ± 0.004 Å
• c: 10.6275 ± 0.0011 Å
• α: 90°
• β: 95.047 ± 0.003°
• γ: 90°
• Cell volume: 3847.8 ± 0.7 ų
• Cell temperature: 151 ± 2 K
• Ambient diffraction temperature: 151 ± 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: 0.0738
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No