Information card for entry 4088382

Structure parameters

• Formula: C60 H84 B Fe N8
• Calculated formula: C60 H84 B Fe N8
• SMILES: [Fe](=C1N(C(=C(N1CC)C)C)CC)(=C1N(C(=C(N1CC)C)C)CC)(=C1N(C(=C(N1CC)C)C)CC)=C1N(C(=C(N1CC)C)C)CC.[B-](c1ccccc1)(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: 12.036 ± 0.002 Å
• b: 12.076 ± 0.002 Å
• c: 19.667 ± 0.004 Å
• α: 98.12 ± 0.003°
• β: 97.916 ± 0.003°
• γ: 90.19 ± 0.003°
• Cell volume: 2802.2 ± 0.9 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.101
• Residual factor for significantly intense reflections: 0.078
• Weighted residual factors for significantly intense reflections: 0.2124
• Weighted residual factors for all reflections included in the refinement: 0.2278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No