Information card for entry 4509677

Structure parameters

• Formula: C32 H36 N6 O4
• Calculated formula: C32 H36 N6 O4
• 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: 4.987 ± 0.0007 Å
• b: 15.866 ± 0.002 Å
• c: 18.134 ± 0.002 Å
• α: 90°
• β: 96.121 ± 0.003°
• γ: 90°
• Cell volume: 1426.6 ± 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: 0.0694
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1334
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No