Information card for entry 4125694

Structure parameters

• Formula: C72 H60 Cl2 N O4 Os P3 S
• Calculated formula: C72 H60 Cl2 N O4 Os P3 S
• SMILES: [Os]123([P](c4ccccc4)(c4ccccc4)c4ccccc4)([P](c4ccccc4)(c4ccccc4)c4ccccc4)(Cl)C=C(C=C2C=C(C3=[C]1=NCS(=O)(=O)c1ccc(cc1)C)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC.[Cl-]
• Title of publication: Reactions of Isocyanides with Metal Carbyne Complexes: Isolation and Characterization of Metallacyclopropenimine Intermediates.
• Authors of publication: Luo, Ming; Long, Lipeng; Zhang, Hong; Yang, Yuhui; Hua, Yuhui; Liu, Gang; Lin, Zhenyang; Xia, Haiping
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 5
• Pages of publication: 1822 - 1825
• a: 21.9542 ± 0.0004 Å
• b: 17.4974 ± 0.0003 Å
• c: 22.3684 ± 0.0004 Å
• α: 90°
• β: 119.343 ± 0.001°
• γ: 90°
• Cell volume: 7490.2 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• 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: 0.0768
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1479
• Weighted residual factors for all reflections included in the refinement: 0.1598
• 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