Information card for entry 4081137

Structure parameters

• Formula: C62 H58 B Cl8 F4 Os P3
• Calculated formula: C62 H58 B Cl8 F4 Os P3
• SMILES: c1cc(ccc1)[P+](c1ccccc1)(/C(=C/CC)C#[OsH](Cl)(Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.ClCCl.ClCCl.ClCCl.[B](F)(F)(F)[F-]
• 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: 22.037 ± 0.0005 Å
• b: 13.7037 ± 0.0003 Å
• c: 20.4654 ± 0.0004 Å
• α: 90°
• β: 91.007 ± 0.002°
• γ: 90°
• Cell volume: 6179.4 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.0484
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections included in the refinement: 0.0717
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No