Information card for entry 2210006

Structure parameters

• Chemical name: Cinchonidinium bis(4-methylbenzenesulfonate) monohydrate
• Formula: C33 H40 N2 O8 S2
• Calculated formula: C33 H40 N2 O8 S2
• SMILES: S(=O)(=O)([O-])c1ccc(cc1)C.S(=O)(=O)([O-])c1ccc(cc1)C.O[C@H](c1c2c([nH+]cc1)cccc2)[C@H]1[NH+]2C[C@@H]([C@H](C1)CC2)C=C.O
• Title of publication: Cinchonidinium bis(4-methylbenzenesulfonate) monohydrate
• Authors of publication: Hui-Min Zhang; Bing Tu; Zhi-Min Jin; Zhi-Yong Wu; Mao-Lin Hu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3398 - o3400
• a: 6.565 ± 0.003 Å
• b: 9.599 ± 0.004 Å
• c: 12.748 ± 0.005 Å
• α: 85.25 ± 0.03°
• β: 84.08 ± 0.03°
• γ: 82.71 ± 0.03°
• Cell volume: 790.6 ± 0.6 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes