Information card for entry 2235834

Structure parameters

• Chemical name: 1-Benzyl-1<i>H</i>-benzotriazole 3-oxide‒1-hydroxy-1<i>H</i>-benzotriazole (1/1)
• Formula: C19 H16 N6 O2
• Calculated formula: C19 H16 N6 O2
• SMILES: n1(nn(c2ccccc12)=O)Cc1ccccc1.n1nn(c2ccccc12)O
• Title of publication: 1-Benzyl-1<i>H</i>-benzotriazole 3-oxide‒1-hydroxy-1<i>H</i>-benzotriazole (1/1)
• 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: 8
• Pages of publication: o2399
• a: 11.2728 ± 0.0008 Å
• b: 12.2354 ± 0.0005 Å
• c: 13.1002 ± 0.0009 Å
• α: 90°
• β: 110.946 ± 0.003°
• γ: 90°
• Cell volume: 1687.47 ± 0.18 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• 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: 0.0508
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1296
• Weighted residual factors for all reflections included in the refinement: 0.1322
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes