Information card for entry 4509673

Structure parameters

• Formula: C30 H32 N6 O2
• Calculated formula: C30 H32 N6 O2
• SMILES: c1c(nnn1c1ccc(n2cc(c3ccccc3OCC(C)C)nn2)cc1)c1ccccc1OCC(C)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: 6.0065 ± 0.0018 Å
• b: 7.828 ± 0.002 Å
• c: 14.679 ± 0.004 Å
• α: 101.28 ± 0.005°
• β: 94.111 ± 0.005°
• γ: 97.453 ± 0.005°
• Cell volume: 667.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0892
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1559
• Weighted residual factors for all reflections included in the refinement: 0.1706
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No