Information card for entry 2015008

Structure parameters

• Chemical name: diethyl 2-(triphenylphosphoranylidene)malonate
• Formula: C25 H25 O4 P
• Calculated formula: C25 H25 O4 P
• SMILES: P(=C(C(=O)OCC)C(=O)OCC)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: 3-(Triphenylphosphoranylidene)pentane-2,4-dione and diethyl 2-(triphenylphosphoranylidene)malonate
• Authors of publication: Fernando Castañeda; Christian Aliaga; Clifford A. Bunton; María Teresa Garland; Ricardo Baggio
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o496 - o499
• a: 12.572 ± 0.014 Å
• b: 9.022 ± 0.012 Å
• c: 19.52 ± 0.02 Å
• α: 90°
• β: 90.12 ± 0.02°
• γ: 90°
• Cell volume: 2214 ± 4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• 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: 0.061
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.1287
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No