Information card for entry 4505360

Structure parameters

• Formula: C33 H28 O4 S
• Calculated formula: C33 H28 O4 S
• SMILES: OC(=O)c1cc(c(O)c(c1)c1ccc(c2ccccc2)cc1)c1ccc(c2ccccc2)cc1.S(C)(C)=O
• Title of publication: Characterization of Pseudopolymorphs of a Hydroxybenzoic Acid Derivative
• Authors of publication: Jayaraman, Akhila; Balasubramaniam, Venkataramanan; Valiyaveettil, Suresh
• Journal of publication: Crystal Growth & Design
• Year of publication: 2004
• Journal volume: 4
• Journal issue: 6
• Pages of publication: 1403
• a: 5.9262 ± 0.0006 Å
• b: 22.095 ± 0.002 Å
• c: 19.9471 ± 0.0019 Å
• α: 90°
• β: 91.569 ± 0.002°
• γ: 90°
• Cell volume: 2610.9 ± 0.4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0934
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1339
• Weighted residual factors for all reflections included in the refinement: 0.1454
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No