Information card for entry 2223562

Structure parameters

• Chemical name: 3-(2<i>H</i>-Tetrazol-5-yl)pyridinium trifluoroacetate
• Formula: C8 H6 F3 N5 O2
• Calculated formula: C8 H6 F3 N5 O2
• SMILES: c1c(ccc[nH+]1)c1nn[nH]n1.[O-]C(=O)C(F)(F)F
• Title of publication: 3-(2<i>H</i>-Tetrazol-5-yl)pyridinium trifluoroacetate
• Authors of publication: Zhang, Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o2399
• a: 4.8564 ± 0.001 Å
• b: 9.5989 ± 0.0019 Å
• c: 11.917 ± 0.002 Å
• α: 90.02 ± 0.03°
• β: 101.34 ± 0.03°
• γ: 98.55 ± 0.03°
• Cell volume: 538.37 ± 0.19 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1557
• Residual factor for significantly intense reflections: 0.075
• Weighted residual factors for significantly intense reflections: 0.1898
• Weighted residual factors for all reflections included in the refinement: 0.241
• Goodness-of-fit parameter for all reflections included in the refinement: 0.931
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes