Information card for entry 2008098

Structure parameters

• Formula: C7 H6 N4
• Calculated formula: C7 H6 N4
• SMILES: c1n(c2ccccc2)nnn1
• Title of publication: 1-Phenyltetrazole
• Authors of publication: Takehiro Matsunaga; Yoshio Ohno; Yoshiaki Akutsu; Mitsuru Arai; Masamitsu Tamura; Mitsuaki Iida
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 1
• Pages of publication: 129 - 131
• a: 15.146 ± 0.006 Å
• b: 10.936 ± 0.004 Å
• c: 4.328 ± 0.001 Å
• α: 90°
• β: 97.5 ± 0.02°
• γ: 90°
• Cell volume: 710.7 ± 0.4 ų
• Cell temperature: 296 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for all reflections included in the refinement: 0.041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.406
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No