Information card for entry 2005460

Structure parameters

• Chemical name: 4,4'-Sulfonyldiphenol
• Formula: C12 H10 O4 S
• Calculated formula: C12 H10 O4 S
• SMILES: S(=O)(=O)(c1ccc(O)cc1)c1ccc(O)cc1
• Title of publication: Interpenetrating Square Nets in the Hydrogen-Bonded Structure of 4,4'-Sulfonyldiphenol
• Authors of publication: Glidewell, C.; Ferguson, G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 10
• Pages of publication: 2528 - 2530
• a: 15.048 ± 0.002 Å
• b: 19.295 ± 0.003 Å
• c: 8.1684 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2371.7 ± 0.6 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 K
• Number of distinct elements: 4
• Space group number: 41
• Hermann-Mauguin space group symbol: A b a 2
• Hall space group symbol: A 2 -2ab
• Residual factor for all reflections: 0.1579
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for all reflections: 0.0874
• Weighted residual factors for significantly intense reflections: 0.0722
• Goodness-of-fit parameter for all reflections: 0.905
• Goodness-of-fit parameter for significantly intense reflections: 1.294
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No