Information card for entry 2240014

Structure parameters

• Chemical name: 4,5-Bis(3,4,5-trimethoxyphenyl)-2<i>H</i>-1,2,3-triazole methanol solvate
• Formula: C21 H27 N3 O7
• Calculated formula: C21 H27 N3 O7
• SMILES: n1[nH]nc(c1c1cc(OC)c(OC)c(OC)c1)c1cc(OC)c(OC)c(OC)c1.OC
• Title of publication: Crystal structure of 4,5-bis(3,4,5-trimethoxyphenyl)-2<i>H</i>-1,2,3-triazole methanol solvate
• Authors of publication: Madadi, Nikhil Reddy; Penthala, Narsimha Reddy; Bommagani, Shobanbabu; Parkin, Sean; Crooks, Peter A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 10
• Pages of publication: o1128 - o1129
• a: 10.1458 ± 0.0001 Å
• b: 10.609 ± 0.0001 Å
• c: 11.0435 ± 0.0002 Å
• α: 89.5708 ± 0.0006°
• β: 72.5903 ± 0.0006°
• γ: 70.7146 ± 0.0007°
• Cell volume: 1065.07 ± 0.03 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 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: 0.0571
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes