Information card for entry 2006653

Structure parameters

• Chemical name: 1-Methyl-4-(2-(2-hydroxy phenyl)vinyl) pyridium 4-tolylsulfonate hydrate Dimer: C14 H14 O2 N2^2+^.(C7 H7 S O3^-^)2. 2(H2 O)
• Formula: C42 H46 N2 O10 S2
• Calculated formula: C42 H46 N2 O10 S2
• SMILES: S(=O)(=O)(c1ccc(C)cc1)[O-].c1(ccccc1C1C(C(c2c(cccc2)O)C1c1cc[n+](cc1)C)c1cc[n+](cc1)C)O.O.S(=O)(=O)(c1ccc(C)cc1)[O-].O
• Title of publication: The Hydrated Tosylate of Dimeric 2'-Hydroxy-4-<i>N</i>-methylstilbazolium
• Authors of publication: Zhang, De-Chun; Zhang, Tian-Zhu; Zhang, Yan-Qiu; Fei, Zheng-Hao; Yu, Kai-bei
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 11
• Pages of publication: 1649 - 1650
• a: 8.704 ± 0.001 Å
• b: 9.116 ± 0.001 Å
• c: 12.968 ± 0.002 Å
• α: 84.69 ± 0.01°
• β: 76.63 ± 0.01°
• γ: 80.35°
• Cell volume: 985.3 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0557
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for all reflections: 0.1124
• Weighted residual factors for significantly intense reflections: 0.0975
• Goodness-of-fit parameter for all reflections: 0.981
• Goodness-of-fit parameter for significantly intense reflections: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No