Information card for entry 2013350

Structure parameters

• Formula: C9 H7 N3
• Calculated formula: C9 H7 N3
• SMILES: n1n(nc2ccccc12)C=C=C
• Title of publication: 2-Allenyl-2<i>H</i>-benzotriazole
• Authors of publication: Hiromitsu Maeda; Atsuhiro Osuka; Hiroyuki Furuta
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 6
• Pages of publication: o338 - o339
• a: 6.8755 ± 0.0007 Å
• b: 14.5505 ± 0.0002 Å
• c: 7.852 ± 0.0001 Å
• α: 90°
• β: 96.898 ± 0.006°
• γ: 90°
• Cell volume: 779.84 ± 0.08 ų
• Cell temperature: 123.1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes