Information card for entry 2242725

Structure parameters

• Common name: 2,2'-Thiodibenzoic acid‒triphenylphosphane oxide (1/2)
• Chemical name: 2-[(2-Carboxyphenyl)sulfanyl]benzoic acid‒(diphenylphosphoryl)benzene (1/2)
• Formula: C50 H40 O6 P2 S
• Calculated formula: C50 H40 O6 P2 S
• SMILES: S(c1ccccc1C(=O)O)c1ccccc1C(=O)O.P(=O)(c1ccccc1)(c1ccccc1)c1ccccc1.P(=O)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: A 1:2 co-crystal of 2,2'-thiodibenzoic acid and triphenylphosphane oxide: crystal structure, Hirshfeld surface analysis and computational study
• Authors of publication: Tan, Sang Loon; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 12
• Pages of publication: 1764 - 1771
• a: 10.7085 ± 0.0001 Å
• b: 41.9751 ± 0.0002 Å
• c: 18.9268 ± 0.0001 Å
• α: 90°
• β: 101.49 ± 0.001°
• γ: 90°
• Cell volume: 8336.92 ± 0.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0356
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes