Information card for entry 4081136

Structure parameters

• Formula: C63 H59 Cl10 Os P3
• Calculated formula: C63 H58 Cl10 Os P3
• SMILES: [Os]([P](c1ccccc1)(c1ccccc1)c1ccccc1)(Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(Cl)=C=C([P+](c1ccccc1)(c1ccccc1)c1ccccc1)/C=C/C.ClCCl.ClCCl.ClCCl.ClCCl
• Title of publication: Conversion of a Hydrido‒Butenylcarbyne Complex to η2-Allene-Coordinated Complexes and Metallabenzenes
• Authors of publication: Chen, Jinxiang; Zhang, Chunhong; Xie, Tingwan; Wen, Ting Bin; Zhang, Hong; Xia, Haiping
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 14
• Pages of publication: 3993
• a: 12.8579 ± 0.0005 Å
• b: 18.4297 ± 0.0008 Å
• c: 26.2219 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6213.7 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0557
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No