Information card for entry 1558979

Structure parameters

• Formula: C67 H59 I2 O2 Os P3
• Calculated formula: C67 H59 I2 O2 Os P3
• SMILES: [Os]123(I)([P](c4ccccc4)(c4ccccc4)c4ccccc4)([P](c4ccccc4)(c4ccccc4)c4ccccc4)C=C([P+](c4ccccc4)(c4ccccc4)c4ccccc4)C=C1C=C([CH]2=[CH2]3)C(=O)OC(C)(C)C.[I-]
• 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: 18.5224 ± 0.0002 Å
• b: 12.6665 ± 0.0002 Å
• c: 29.5255 ± 0.0004 Å
• α: 90°
• β: 102.222 ± 0.001°
• γ: 90°
• Cell volume: 6770.09 ± 0.16 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0328
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.0781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No