Information card for entry 2015767

Structure parameters

• Chemical name: 1-cyano-1-(trimethylphosphonio)prop-1-en-2-olate
• Formula: C22 H18 N O P
• Calculated formula: C22 H18 N O P
• SMILES: P(=C(C#N)C(=O)C)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Cyano-stabilized triphenylphosphonium ylids
• Authors of publication: Fernando Castañeda; Clifford A. Bunton; Ricardo Baggio; María Teresa Garland
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o65 - o67
• a: 10.1144 ± 0.0011 Å
• b: 8.9938 ± 0.001 Å
• c: 19.968 ± 0.002 Å
• α: 90°
• β: 91.744 ± 0.002°
• γ: 90°
• Cell volume: 1815.6 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0698
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1321
• Weighted residual factors for all reflections included in the refinement: 0.1434
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes