Information card for entry 2228908

Structure parameters

• Chemical name: 5-(Pyridinium-4-yl)-1<i>H</i>-1,2,3,4-tetrazol-1-ide
• Formula: C6 H5 N5
• Calculated formula: C6 H5 N5
• SMILES: [nH]1ccc(cc1)=c1nnnn1
• Title of publication: 5-(Pyridinium-4-yl)-1<i>H</i>-1,2,3,4-tetrazol-1-ide
• Authors of publication: Xu, Qian; Xu, Jie
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o43
• a: 7.0508 ± 0.0014 Å
• b: 7.4007 ± 0.0015 Å
• c: 11.926 ± 0.002 Å
• α: 90°
• β: 96.56 ± 0.03°
• γ: 90°
• Cell volume: 618.2 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0459
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes