Information card for entry 2228682

Structure parameters

• Chemical name: 5-pentyl-1<i>H</i>-tetrazole
• Formula: C6 H12 N4
• Calculated formula: C6 H12 N4
• SMILES: [nH]1nnnc1CCCCC
• Title of publication: 5-Pentyl-1<i>H</i>-tetrazole
• Authors of publication: Rieth, Thorsten; Schollmeyer, Dieter; Detert, Heiner
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o156
• a: 8.7812 ± 0.0014 Å
• b: 9.677 ± 0.0012 Å
• c: 11.614 ± 0.002 Å
• α: 93.136 ± 0.01°
• β: 112.059 ± 0.009°
• γ: 116.389 ± 0.007°
• Cell volume: 789.6 ± 0.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0422
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes