Information card for entry 4087538

Structure parameters

• Formula: C76 H69 B2 Cl6 F8 O4 Os P3
• Calculated formula: C76 H69 B2 Cl6 F8 O4 Os P3
• SMILES: [Os]123(C(=CC(OC)=[O]3)/C=C/C(=C\c3ccccc3)/[P+](c3ccccc3)(c3ccccc3)c3ccccc3)([P](c3ccccc3)(c3ccccc3)c3ccccc3)([P](c3ccccc3)(c3ccccc3)c3ccccc3)[O]=C(C=[C]1=[CH2]2)OC.ClCCl.[B](F)(F)(F)[F-].ClCCl.ClCCl.[B](F)(F)(F)[F-]
• Title of publication: Reactions of Osmium Hydrido Alkenylcarbyne with Allenoates: Insertion and [3 + 2] Annulation
• Authors of publication: Zhou, Xiaoxi; He, Xiehua; Lin, Jianfeng; Zhuo, Qingde; Chen, Zhixin; Zhang, Hong; Wang, Jianbo; Xia, Haiping
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 9
• Pages of publication: 1742
• a: 10.5166 ± 0.0001 Å
• b: 27.7404 ± 0.0002 Å
• c: 25.6209 ± 0.0002 Å
• α: 90°
• β: 99.873 ± 0.001°
• γ: 90°
• Cell volume: 7363.81 ± 0.11 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0437
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No