Information card for entry 2220252

Structure parameters

• Chemical name: Phenyl naphthalene-2-sulfonate
• Formula: C16 H12 O3 S
• Calculated formula: C16 H12 O3 S
• SMILES: S(=O)(=O)(Oc1ccccc1)c1cc2ccccc2cc1
• Title of publication: Phenyl naphthalene-2-sulfonate
• Authors of publication: Vennila, Jasmine P.; Kavitha, Helen P.; Thiruvadigal, D. John; Manivannan, V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2304
• a: 6.1525 ± 0.0002 Å
• b: 12.7466 ± 0.0007 Å
• c: 17.3414 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1359.97 ± 0.12 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0814
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes