Information card for entry 2013906

Structure parameters

• Chemical name: 1-Phenyl-5-(piperidinomethyl)-1H-tetrazole
• Formula: C13 H17 N5
• Calculated formula: C13 H17 N5
• SMILES: n1(nnnc1CN1CCCCC1)c1ccccc1
• Title of publication: 1-Phenyl-5-(piperidinomethyl)-1<i>H</i>-tetrazole
• 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: 2004
• Journal volume: 60
• Journal issue: 4
• Pages of publication: o293 - o294
• a: 7.7537 ± 0.0013 Å
• b: 10.436 ± 0.003 Å
• c: 15.937 ± 0.003 Å
• α: 90°
• β: 96.142 ± 0.013°
• γ: 90°
• Cell volume: 1282.2 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0573
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes