Information card for entry 1558978

Structure parameters

• Formula: C66 H57 B Cl7 F4 O Os P3
• Calculated formula: C66 H57 B Cl7 F4 O Os P3
• Title of publication: Extension of Simmons‒Smith Reaction to Metal-Carbynes: Efficient Synthesis of Metallacyclopropenes with σ-Aromaticity
• Authors of publication: Huang, Fanping; Zheng, Xuejuan; Lin, Xinlei; Ding, Lin-Ting; Zhuo, Qingde; Wen, Ting-Bin; Zhang, Hong; Xia, Haiping
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 13.7995 ± 0.0006 Å
• b: 15.4786 ± 0.0006 Å
• c: 18.2124 ± 0.0007 Å
• α: 65.195 ± 0.001°
• β: 73.676 ± 0.001°
• γ: 78.005 ± 0.001°
• Cell volume: 3370.8 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.1179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No