Information card for entry 2015924

Structure parameters

• Chemical name: dimethyl 2-(triphenylphosphoranylidene)malonate
• Formula: C23 H21 O4 P
• Calculated formula: C23 H21 O4 P
• SMILES: P(=C(C(=O)OC)C(=O)OC)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Differences in the crystal structures of two dialkyl diester triphenylphosphonium ylids
• Authors of publication: Fernando Castañeda; Carolina Jullian; Clifford A. Bunton; María Teresa Garland; Ricardo Baggio
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: o267 - o270
• a: 10.1031 ± 0.0008 Å
• b: 14.6961 ± 0.0011 Å
• c: 26.756 ± 0.002 Å
• α: 90°
• β: 92.734 ± 0.001°
• γ: 90°
• Cell volume: 3968.1 ± 0.5 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 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: 0.0825
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1307
• Weighted residual factors for all reflections included in the refinement: 0.1451
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes