Information card for entry 4088384

Structure parameters

• Formula: C57 H80 B Cl Fe N6
• Calculated formula: C57 H80 B Cl Fe N6
• SMILES: [Fe](Cl)(=C1N(C(=C(N1C(C)C)C)C)C(C)C)(=C1N(C(=C(N1C(C)C)C)C)C(C)C)=C1N(C(=C(N1C(C)C)C)C)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: 13.4567 ± 0.0008 Å
• b: 18.2217 ± 0.0011 Å
• c: 21.8734 ± 0.0012 Å
• α: 90°
• β: 90.382 ± 0.001°
• γ: 90°
• Cell volume: 5363.3 ± 0.5 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 6
• 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: 0.0863
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No