Information card for entry 1558977

Structure parameters

• Formula: C69 H59 Cl2 O4 P3 Ru
• Calculated formula: C69 H59 Cl2 O4 P3 Ru
• SMILES: [Ru]123(Cl)([P](c4ccccc4)(c4ccccc4)c4ccccc4)([P](c4ccccc4)(c4ccccc4)c4ccccc4)C=C([P+](c4ccccc4)(c4ccccc4)c4ccccc4)C=C1C1=C([CH]2=[CH2]3)CC(C1)(C(=O)OC)C(=O)OC.[Cl-]
• 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: 18.0079 ± 0.0006 Å
• b: 18.6935 ± 0.0007 Å
• c: 24.9721 ± 0.0009 Å
• α: 95.726 ± 0.003°
• β: 110.761 ± 0.003°
• γ: 102.104 ± 0.003°
• Cell volume: 7545.1 ± 0.5 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0831
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1263
• Weighted residual factors for all reflections included in the refinement: 0.1355
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No