Information card for entry 2015766

Structure parameters

• Chemical name: methyl 2-cyano-2-(trimethylphosphonio)ethenoate
• Formula: C22 H18 N O2 P
• Calculated formula: C22 H18 N O2 P
• SMILES: P(c1ccccc1)(c1ccccc1)(c1ccccc1)=C(C#N)C(=O)OC
• 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: 9.9601 ± 0.0014 Å
• b: 9.0436 ± 0.0013 Å
• c: 20.708 ± 0.003 Å
• α: 90°
• β: 94.659 ± 0.003°
• γ: 90°
• Cell volume: 1859.1 ± 0.5 ų
• Cell temperature: 297 ± 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: 0.0939
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1367
• Weighted residual factors for all reflections included in the refinement: 0.15
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes