Information card for entry 2219138

Structure parameters

• Chemical name: 2,5-Diphenyl-2,5,6,8-tetrahydro-1,2,4-triazolo[3,4-<i>c</i>][1,4]oxazin-4-ium hexafluorophosphate
• Formula: C17 H16 F6 N3 O P
• Calculated formula: C17 H16 F6 N3 O P
• SMILES: [P](F)(F)(F)(F)(F)[F-].O1Cc2n([C@@H](C1)c1ccccc1)c[n+](n2)c1ccccc1
• Title of publication: 2,5-Diphenyl-2,5,6,8-tetrahydro-1,2,4-triazolo[3,4-<i>c</i>][1,4]oxazin-4-ium hexafluoridophosphate
• Authors of publication: Wu, Jie; Wei, Siping; Liu, Bo; Wang, Wenhai; Lan, Jingbo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1602
• a: 8.1706 ± 0.0006 Å
• b: 11.4642 ± 0.0008 Å
• c: 19.7716 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1852 ± 0.2 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0439
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.195
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes