Information card for entry 2015007

Structure parameters

• Chemical name: 3-(Triphenylphosphoranylidene)pentane-2,4-dione
• Formula: C23 H21 O2 P
• Calculated formula: C23 H21 O2 P
• SMILES: P(=C(C(=O)C)C(=O)C)(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: 14.9365 ± 0.0018 Å
• b: 9.6588 ± 0.0013 Å
• c: 13.7975 ± 0.0016 Å
• α: 90°
• β: 107.907 ± 0.009°
• γ: 90°
• Cell volume: 1894.1 ± 0.4 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: 0.0501
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes