Information card for entry 2227659

Structure parameters

• Chemical name: 1-Methanesulfonyl-1<i>H</i>-1,2,3-benzotriazole
• Formula: C7 H7 N3 O2 S
• Calculated formula: C7 H7 N3 O2 S
• SMILES: S(=O)(=O)(n1nnc2ccccc12)C
• Title of publication: 1-Methanesulfonyl-1<i>H</i>-1,2,3-benzotriazole
• Authors of publication: Štěpnička, Petr; Solařová, Hana; Císařová, Ivana
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o2840
• a: 9.3685 ± 0.0003 Å
• b: 7.0627 ± 0.0002 Å
• c: 12.4994 ± 0.0003 Å
• α: 90°
• β: 92.984 ± 0.002°
• γ: 90°
• Cell volume: 825.93 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.0822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes