Information card for entry 2207571

Structure parameters

• Chemical name: 2-(2H-Benzotriazol-2-yl)-1-phenylethanone
• Formula: C14 H11 N3 O
• Calculated formula: C14 H11 N3 O
• SMILES: O=C(c1ccccc1)Cn1nc2ccccc2n1
• Title of publication: 2-(2<i>H</i>-Benzotriazol-2-yl)-1-phenylethanone
• Authors of publication: Shi-Ying Wang; Jun Wan; Bo Yang; Xue-Mei Li; Shu-Sheng Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: o4056 - o4057
• a: 8.1925 ± 0.0003 Å
• b: 8.1925 ± 0.0003 Å
• c: 35.462 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2380.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0508
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.197
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes