Information card for entry 4076763

Structure parameters

• Common name: compound 3
• Chemical name: (triphenylphosphonio)methanide-3,5-dimethylborabenzene
• Formula: C26 H26 B P
• Calculated formula: C26 H26 B P
• SMILES: [P+](C[B]1=CC(=CC(=C1)C)C)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Borabenzene Adducts of Ylidic Lewis Bases. Syntheses and Structures of 3,5-Me2C5H3BCH2PPh3, 3,5-Me2C5H3BCH(SiMe3)PPh3, and C5H5BN(Ph)PPh31
• Authors of publication: Zheng, Xiaolai; Wang, Bing; Herberich, Gerhard E.
• Journal of publication: Organometallics
• Year of publication: 2002
• Journal volume: 21
• Journal issue: 9
• Pages of publication: 1949
• a: 9.498 ± 0.002 Å
• b: 12.95 ± 0.003 Å
• c: 17.303 ± 0.005 Å
• α: 90°
• β: 93.04 ± 0.03°
• γ: 90°
• Cell volume: 2125.3 ± 0.9 ų
• Cell temperature: 223 K
• Ambient diffraction temperature: 223 K
• Number of distinct elements: 4
• 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: 0.1951
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 0.704
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No