Information card for entry 2239455

Structure parameters

• Chemical name: Benzotriazolium 4-methylbenzenesulfonate
• Formula: C13 H13 N3 O3 S
• Calculated formula: C13 H13 N3 O3 S
• SMILES: c1(ccc(cc1)C)S(=O)(=O)[O-].c12ccccc1[nH+]n[nH]2
• Title of publication: Benzotriazolium 4-methylbenzenesulfonate
• Authors of publication: Thirunavukkarasu, A.; Silambarasan, A.; Kumar, R. Mohan; Umarani, P. R.; Chakkaravarthi, G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 3
• Pages of publication: o350
• a: 12.233 ± 0.0005 Å
• b: 13.4144 ± 0.0006 Å
• c: 16.332 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2680.1 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0678
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes