Information card for entry 1549587

Structure parameters

• Chemical name: Naphthalene-2,6-diyl bis(4-methylbenzenesulfonate)
• Formula: C24 H20 O6 S2
• Calculated formula: C24 H20 O6 S2
• SMILES: S(=O)(=O)(Oc1ccc2c(c1)ccc(OS(=O)(=O)c1ccc(cc1)C)c2)c1ccc(cc1)C
• Title of publication: Naphthalene-2,6-diyl bis(4-methylbenzenesulfonate)
• Authors of publication: Piontek, Aleksandra; Siodłak, Dawid; Zarychta, Bartosz
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 6
• Pages of publication: x180890
• a: 12.227 ± 0.0003 Å
• b: 5.7229 ± 0.0001 Å
• c: 15.9353 ± 0.0005 Å
• α: 90°
• β: 109.869 ± 0.003°
• γ: 90°
• Cell volume: 1048.68 ± 0.05 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0333
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.0823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes