Information card for entry 2237046

Structure parameters

• Chemical name: 1-Benzyl-1<i>H</i>-benzotriazole 3-oxide monohydrate
• Formula: C13 H13 N3 O2
• Calculated formula: C13 H13 N3 O2
• SMILES: n1(nn(c2ccccc12)=O)Cc1ccccc1.O
• Title of publication: 1-Benzyl-1<i>H</i>-benzotriazole 3-oxide monohydrate
• Authors of publication: Selvarathy Grace, P.; Jebas, Samuel Robinson; Ravindran Durai Nayagam, B.; Schollmeyer, Dieter
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3297
• a: 12.556 ± 0.005 Å
• b: 20.881 ± 0.008 Å
• c: 4.6651 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1223.1 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0928
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1191
• Weighted residual factors for all reflections included in the refinement: 0.1403
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes