Information card for entry 4081138

Structure parameters

• Formula: C84 H75 B Cl O4 Os P3
• Calculated formula: C84 H75 B Cl O4 Os P3
• SMILES: [Os]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)(Cl)(C=C([P+](c2ccccc2)(c2ccccc2)c2ccccc2)C=CC=1)C#[O].c1c(cccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.O.O.O
• 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: 14.5937 ± 0.0005 Å
• b: 15.6767 ± 0.0004 Å
• c: 17.8065 ± 0.0006 Å
• α: 99.322 ± 0.002°
• β: 98.837 ± 0.003°
• γ: 90.171 ± 0.002°
• Cell volume: 3970.6 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0749
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1711
• Weighted residual factors for all reflections included in the refinement: 0.1783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No