Information card for entry 2228294

Structure parameters

• Chemical name: 5-[1-(Carboxymethyl)pyridinium-4-yl]-1,2,3,4-tetrazol-1-ide
• Formula: C8 H7 N5 O2
• Calculated formula: C8 H7 N5 O2
• SMILES: OC(=O)Cn1ccc(cc1)=c1nnnn1
• Title of publication: 5-[1-(Carboxymethyl)pyridinium-4-yl]-1,2,3,4-tetrazol-1-ide
• Authors of publication: Feng, Li-ping; Zhao, Liang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3310
• a: 8.8094 ± 0.0018 Å
• b: 9.3732 ± 0.0019 Å
• c: 11.189 ± 0.002 Å
• α: 90°
• β: 101.8 ± 0.03°
• γ: 90°
• Cell volume: 904.4 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.034
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.0819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes