Information card for entry 8107657

Structure parameters

• Formula: C25 H23 Cl N2 O5 S2
• Calculated formula: C25 H23 Cl N2 O5 S2
• SMILES: c1(ccc(c[nH+]1)c1c(cc(cn1)Cl)c1ccc(cc1)S(=O)(=O)C)C.c1(ccc(cc1)C)S(=O)(=O)[O-]
• Title of publication: The crystal structure of 5-chloro-6′-methyl-3-(4-(methylsulfonyl)phenyl)-[2,3′-bipyridin]-1′-ium 4-methylbenzenesulfonate
• Authors of publication: Fang, Yu; Zhang, Cheng; Yin, Meng-Qing; Yang, Xiao-Die; Ma, Wen-Jing
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2023
• Journal volume: 238
• Journal issue: 6
• Pages of publication: 1051 - 1053
• a: 36.911 ± 0.009 Å
• b: 9.931 ± 0.002 Å
• c: 14.795 ± 0.003 Å
• α: 90°
• β: 112.32 ± 0.03°
• γ: 90°
• Cell volume: 5017 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0792
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1259
• Weighted residual factors for all reflections included in the refinement: 0.1447
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0785
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No