Information card for entry 2221905

Structure parameters

• Common name: triazolium
• Chemical name: 5-Benzyl-2-phenyl-6,8-dihydro-5<i>H</i>-1,2,4- triazolo[3,4-<i>c</i>][1,4]oxazin-2-ium hexafluoridophosphate
• Formula: C18 H18 F6 N3 O P
• Calculated formula: C18 H18 F6 N3 O P
• Title of publication: 5-Benzyl-2-phenyl-6,8-dihydro-5<i>H</i>-1,2,4-triazolo[3,4-<i>c</i>][1,4]oxazin-2-ium hexafluoridophosphate
• Authors of publication: Huang, Yumin; Wei, Siping; Wang, Zhen; Mao, Zhihua; Su, Xiaoyu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o1328
• a: 11.4054 ± 0.0013 Å
• b: 8.1243 ± 0.0009 Å
• c: 11.8593 ± 0.0014 Å
• α: 90°
• β: 118.678 ± 0.002°
• γ: 90°
• Cell volume: 964.09 ± 0.19 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0449
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.1142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes