Information card for entry 4088381

Structure parameters

• Formula: C52 H68 B Fe N8
• Calculated formula: C52 H68 B Fe N8
• SMILES: [Fe](=C1N(C(=C(N1C)C)C)C)(=C1N(C(=C(N1C)C)C)C)(=C1N(C(=C(N1C)C)C)C)=C1N(C(=C(N1C)C)C)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Three- and Four-Coordinate Homoleptic Iron(I)‒NHC Complexes: Synthesis and Characterization
• Authors of publication: Ouyang, Zhenwu; Meng, Yinshan; Cheng, Jun; Xiao, Jie; Gao, Song; Deng, Liang
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 10
• Pages of publication: 1361
• a: 11.5838 ± 0.0011 Å
• b: 23.941 ± 0.002 Å
• c: 18.695 ± 0.0018 Å
• α: 90°
• β: 93.407 ± 0.002°
• γ: 90°
• Cell volume: 5175.5 ± 0.8 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 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: 0.1328
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1168
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No