Information card for entry 2201965

Structure parameters

• Formula: C9 H14 N4
• Calculated formula: C9 H14 N4
• SMILES: n1nnn2CC(CC(=Cc12)C)(C)C
• Title of publication: 6,6,8-Triméthyl-6,7-dihydro-5<i>H</i>-tétrazolo[1,5-<i>a</i>]azepine
• Authors of publication: Dakir, M.; Auhmani, A.; Akssira, M.; Benharref, A.; Pierrot, M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 5
• Pages of publication: o643 - o645
• a: 12.024 ± 0.001 Å
• b: 13.624 ± 0.001 Å
• c: 18.08 ± 0.002 Å
• α: 90°
• β: 92.905 ± 0.005°
• γ: 90°
• Cell volume: 2958 ± 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: 0.1485
• Residual factor for significantly intense reflections: 0.0975
• Weighted residual factors for significantly intense reflections: 0.1329
• Weighted residual factors for all reflections included in the refinement: 0.1487
• Goodness-of-fit parameter for all reflections included in the refinement: 1.184
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes