Information card for entry 1569194

Structure parameters

• Chemical name: 1-(3,5-dimethoxybenzyl)-4-phenyl-1H-1,2,3-triazole
• Formula: C17 H17 N3 O2
• Calculated formula: C17 H17 N3 O2
• Title of publication: Direct mechanocatalysis by resonant acoustic mixing (RAM).
• Authors of publication: Lennox, Cameron B.; Borchers, Tristan H.; Gonnet, Lori; Barrett, Christopher J.; Koenig, Stefan G.; Nagapudi, Karthik; Friščić, Tomislav
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 27
• Pages of publication: 7475 - 7481
• a: 5.665 ± 0.0001 Å
• b: 11.8408 ± 0.0002 Å
• c: 12.1314 ± 0.0002 Å
• α: 107.953 ± 0.001°
• β: 101.48 ± 0.001°
• γ: 92.508 ± 0.001°
• Cell volume: 753.81 ± 0.02 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298.15 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: 0.0675
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1332
• Weighted residual factors for all reflections included in the refinement: 0.1604
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No