Information card for entry 2240254

Structure parameters

• Chemical name: Bis(1-benzyl-1<i>H</i>-1,2,4-triazole) perchloric acid monosolvate
• Formula: C18 H19 Cl N6 O4
• Calculated formula: C18 H19 Cl N6 O4
• Title of publication: Crystal structure of bis(1-benzyl-1<i>H</i>-1,2,4-triazole) perchloric acid monosolvate
• Authors of publication: Qin, Yong-Qi; Xue, Jin-hui; Qiao, Yuan-Biao; Zhang, Zi-Feng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 12
• Pages of publication: o1290 - o1291
• a: 5.7173 ± 0.001 Å
• b: 7.7671 ± 0.0012 Å
• c: 21.955 ± 0.004 Å
• α: 90°
• β: 95.136 ± 0.004°
• γ: 90°
• Cell volume: 971 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0887
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.1373
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes