Information card for entry 2014493

Structure parameters

• Chemical name: (benzoylmethylene)triphenylphosphorane‒terephthalic acid (2/1)
• Formula: C30 H24 O3 P
• Calculated formula: C30 H24 O3 P
• SMILES: O=C(c1ccccc1)C=P(c1ccccc1)(c1ccccc1)c1ccccc1.O=C(c1ccccc1)C=P(c1ccccc1)(c1ccccc1)c1ccccc1.OC(=O)c1ccc(cc1)C(=O)O
• Title of publication: The 2:1 adducts of (benzoylmethylene)triphenylphosphorane with fumaric and terephthalic acids
• Authors of publication: Elinor C. Spencer; M. Baby Mariyatra; Judith A. K. Howard; K. Panchanatheswaran
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 11
• Pages of publication: o839 - o842
• a: 10.09 ± 0.0006 Å
• b: 17.9737 ± 0.0009 Å
• c: 13.1613 ± 0.0007 Å
• α: 90°
• β: 92.048 ± 0.002°
• γ: 90°
• Cell volume: 2385.3 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0578
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes