Information card for entry 2233242

Structure parameters

• Chemical name: 1<i>H</i>-1,2,4-Triazol-4-ium (3,4-dichlorophenyl)methanesulfonate
• Formula: C9 H9 Cl2 N3 O3 S
• Calculated formula: C9 H9 Cl2 N3 O3 S
• SMILES: C(c1cc(c(cc1)Cl)Cl)S(=O)(=O)[O-].c1n[nH]c[nH+]1
• Title of publication: 1<i>H</i>-1,2,4-Triazol-4-ium (3,4-dichlorophenyl)methanesulfonate
• Authors of publication: Zhang, Ling; Damu, Guri L. V.; Lv, Jing-Song; Geng, Rong-Xia; Zhou, Cheng-He
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o131
• a: 5.243 ± 0.0006 Å
• b: 8.297 ± 0.0008 Å
• c: 14.5656 ± 0.0015 Å
• α: 94.33 ± 0.005°
• β: 98.387 ± 0.006°
• γ: 92.292 ± 0.005°
• Cell volume: 624.22 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0475
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes