Information card for entry 2213991

Structure parameters

• Chemical name: 9-(1,2,4-Triazol-1-yl)anthracene
• Formula: C16 H11 N3
• Calculated formula: C16 H11 N3
• SMILES: c12ccccc1cc1ccccc1c2n1cncn1
• Title of publication: 9-(1,2,4-Triazol-1-yl)anthracene
• Authors of publication: Rong Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o2898 - o2898
• a: 8.558 ± 0.0017 Å
• b: 8.9289 ± 0.0018 Å
• c: 9.017 ± 0.0018 Å
• α: 63.57 ± 0.03°
• β: 75.43 ± 0.03°
• γ: 77.8 ± 0.03°
• Cell volume: 593.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0833
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1255
• Weighted residual factors for all reflections included in the refinement: 0.1372
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes