Information card for entry 2229750

Structure parameters

• Chemical name: 2,3-Dicyano-4-[(4-methylphenylsulfonyl)oxy]phenyl 4-methylbenzenesulfonate
• Formula: C22 H16 N2 O6 S2
• Calculated formula: C22 H16 N2 O6 S2
• SMILES: S(=O)(=O)(Oc1c(c(c(OS(=O)(=O)c2ccc(cc2)C)cc1)C#N)C#N)c1ccc(cc1)C
• Title of publication: 2,3-Dicyano-4-[(4-methylphenylsulfonyl)oxy]phenyl 4-methylbenzenesulfonate
• Authors of publication: Deng, Yanhua; Ma, Changqin; Zhang, Xiaomei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o895
• a: 6.2484 ± 0.0016 Å
• b: 21.478 ± 0.006 Å
• c: 16.331 ± 0.004 Å
• α: 90°
• β: 94.94 ± 0.004°
• γ: 90°
• Cell volume: 2183.5 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0426
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes