Information card for entry 4505850

Structure parameters

• Formula: C14 H16 O3 S
• Calculated formula: C14 H16 O3 S
• SMILES: S(=O)(C)C.Oc1ccc(cc1)c1ccc(O)cc1
• Title of publication: Polymorphs of a 1:1 Cocrystal with Tunnel and Layer Structures: p,p‘-Biphenol/Dimethyl Sulfoxide
• Authors of publication: Ahn, Shinbyoung; Kariuki, Benson M.; Harris, Kenneth D. M.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2001
• Journal volume: 1
• Journal issue: 2
• Pages of publication: 107
• a: 10.4405 ± 0.0011 Å
• b: 10.3493 ± 0.0008 Å
• c: 12.3209 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1331.3 ± 0.2 ų
• Cell temperature: 248 ± 2 K
• Ambient diffraction temperature: 248 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for all reflections: 0.096
• Weighted residual factors for significantly intense reflections: 0.0945
• Goodness-of-fit parameter for all reflections: 1.113
• Goodness-of-fit parameter for significantly intense reflections: 1.115
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No