Information card for entry 2230422

Structure parameters

• Common name: Benztriazolium picrate
• Chemical name: 1<i>H</i>-1,2,3-benzotriazol-1-ium 2,4,6-trinitrophenolate
• Formula: C12 H8 N6 O7
• Calculated formula: C12 H8 N6 O7
• SMILES: c1([O-])c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O.c12ccccc1[nH+]n[nH]2
• Title of publication: Benzotriazolium picrate
• Authors of publication: Zeng, Bo; Li, Ji; Wang, Guo-dong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1464
• a: 14.4113 ± 0.0015 Å
• b: 3.7608 ± 0.0004 Å
• c: 24.941 ± 0.003 Å
• α: 90°
• β: 90.598 ± 0.002°
• γ: 90°
• Cell volume: 1351.7 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.106
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.144
• Weighted residual factors for all reflections included in the refinement: 0.16
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mokα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes