Information card for entry 2013102

Structure parameters

• Chemical name: 1-(1-piperidiniomethyl)-1H-tetrazolide
• Formula: C7 H13 N5
• Calculated formula: C7 H13 N5
• SMILES: [n-]1nnnc1C[NH+]1CCCCC1
• Title of publication: Zwitterionic 5-(1-piperidiniomethyl)-1<i>H</i>-tetrazolide
• Authors of publication: Lyakhov, Alexander S.; Voitekhovich, Sergei V.; Gaponik, Pavel N.; Ivashkevich, Ludmila S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 1
• Pages of publication: o22 - o23
• a: 6.1664 ± 0.001 Å
• b: 8.3913 ± 0.0018 Å
• c: 8.6842 ± 0.0017 Å
• α: 90.062 ± 0.017°
• β: 110.351 ± 0.015°
• γ: 93.176 ± 0.016°
• Cell volume: 420.56 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes