Information card for entry 4509671

Structure parameters

• Formula: C16 H15 N3 O2
• Calculated formula: C16 H15 N3 O2
• SMILES: O(c1ccc(c2nnn(c2)c2ccccc2OC)cc1)C
• Title of publication: Intramolecular Six-Membered and Three-Center C−H···O Hydrogen Bonding in 1,4-Diphenyl-1,2,3-Triazoles
• Authors of publication: Zhu, Yuan-Yuan; Wang, Gui-Tao; Wang, Ren-Xiao; Li, Zhan-Ting
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 11
• Pages of publication: 4778
• a: 13.0874 ± 0.0016 Å
• b: 7.4431 ± 0.0009 Å
• c: 14.9811 ± 0.0018 Å
• α: 90°
• β: 108.472 ± 0.002°
• γ: 90°
• Cell volume: 1384.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.064
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No