Information card for entry 2005711

Structure parameters

• Chemical name: 4,4'-Thiodiphenol
• Formula: C12 H10 O2 S
• Calculated formula: C12 H10 O2 S
• SMILES: Oc1ccc(cc1)Sc1ccc(cc1)O
• Title of publication: Two- and Three-Dimensional Hydrogen-Bonding Networks in the Structures of 4,4'-Dihydroxybenzophenone and 4,4'-Thiodiphenol
• Authors of publication: Ferguson, G.; Glidewell, C.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 12
• Pages of publication: 3057 - 3062
• a: 5.5808 ± 0.0008 Å
• b: 21.128 ± 0.003 Å
• c: 8.8006 ± 0.0012 Å
• α: 90°
• β: 93.192 ± 0.01°
• γ: 90°
• Cell volume: 1036.1 ± 0.3 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 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: 0.2068
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for all reflections: 0.1044
• Weighted residual factors for significantly intense reflections: 0.0837
• Goodness-of-fit parameter for all reflections: 0.825
• Goodness-of-fit parameter for significantly intense reflections: 1.197
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No