Information card for entry 1546705

Structure parameters

• Chemical name: Biphenyl-4-yl 4-methylbenzenesulfonate
• Formula: C19 H16 O3 S
• Calculated formula: C19 H16 O3 S
• SMILES: S(=O)(=O)(Oc1ccc(cc1)c1ccccc1)c1ccc(cc1)C
• Title of publication: Biphenyl-4-yl 4-methylbenzenesulfonate
• Authors of publication: Olszowy, Aleksandra; Siodłak, Dawid; Zarychta, Bartosz
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 7
• Pages of publication: x170982
• a: 33.2932 ± 0.001 Å
• b: 7.9284 ± 0.0002 Å
• c: 5.7903 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1528.42 ± 0.08 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0315
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0557
• Weighted residual factors for all reflections included in the refinement: 0.057
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes