Information card for entry 2211863

Structure parameters

• Chemical name: 8-(Tolyl-4-sulfonyloxy)quinolinium toluene-4-sulfonate
• Formula: C23 H21 N O6 S2
• Calculated formula: C23 H21 N O6 S2
• SMILES: S(=O)(=O)(Oc1cccc2ccc[nH+]c12)c1ccc(cc1)C.S(=O)(=O)([O-])c1ccc(cc1)C
• Title of publication: 8-(Tolyl-4-sulfonyloxy)quinolinium toluene-4-sulfonate
• Authors of publication: Xiao-Lin Zhang; Yong-Ping Yan; Wen-Hong Wu; Lai-Tao Luo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o167 - o168
• a: 9.643 ± 0.005 Å
• b: 10.852 ± 0.005 Å
• c: 11.421 ± 0.005 Å
• α: 105.47 ± 0.005°
• β: 97.976 ± 0.005°
• γ: 99.295 ± 0.005°
• Cell volume: 1115.8 ± 0.9 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0564
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes