Information card for entry 2225406

Structure parameters

• Chemical name: 1-{4-[(1<i>H</i>-1,2,4-Triazol-1-yl)methyl]benzyl}-1<i>H</i>- 1,2,4-triazol-4-ium perchlorate
• Formula: C12 H13 Cl N6 O4
• Calculated formula: C12 H13 Cl N6 O4
• Title of publication: 1-{4-[(1<i>H</i>-1,2,4-Triazol-1-yl)methyl]benzyl}-1<i>H</i>-1,2,4-triazol-4-ium perchlorate
• Authors of publication: Hu, Zhao-Jian; Guo, Xiu-Kai; Xu, Huan; He, Ming-Yang; Geng, Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o537
• a: 15.14 ± 0.005 Å
• b: 11.362 ± 0.003 Å
• c: 10.408 ± 0.003 Å
• α: 90°
• β: 124.5 ± 0.005°
• γ: 90°
• Cell volume: 1475.5 ± 0.8 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0629
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1338
• Weighted residual factors for all reflections included in the refinement: 0.1385
• 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