Information card for entry 2022348

Structure parameters

• Chemical name: 1<i>H</i>-1,2,4-Triazolium perchlorate
• Formula: C2 H4 Cl N3 O4
• Calculated formula: C2 H4 Cl N3 O4
• Title of publication: Crystallographic study of the energetic salt 1,2,4-triazolium perchlorate
• Authors of publication: Kumasaki, Mieko; Gontani, Saori; Mori, Kanae; Matsumoto, Shinya; Inoue, Kazuki
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 5
• Pages of publication: 197 - 201
• a: 5.1859 ± 0.0001 Å
• b: 11.8497 ± 0.0001 Å
• c: 9.6461 ± 0.0001 Å
• α: 90°
• β: 96.153 ± 0.001°
• γ: 90°
• Cell volume: 589.351 ± 0.014 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0362
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes