Information card for entry 8101864

Structure parameters

• Chemical name: 1,3,5-tris(4-methoxyphenyl)-1H-1,2,4-triazole-2-oxide
• Formula: C23 H21 N3 O4
• Calculated formula: C23 H21 N3 O4
• SMILES: n1(=O)n(c(nc1c1ccc(OC)cc1)c1ccc(OC)cc1)c1ccc(OC)cc1
• Title of publication: Crystal structure of 1,3,5-tris(4-methoxyphenyl)-1H-1,2,4-triazole- 2-oxide, C~23~H~21~N~3~O~4~
• Authors of publication: Frey, W.; Lee, J. Y.; Jäger, V.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2005
• Journal volume: 220
• Journal issue: 4
• Pages of publication: 567 - 568
• a: 10.7855 ± 0.0007 Å
• b: 8.3439 ± 0.0006 Å
• c: 22.9603 ± 0.0018 Å
• α: 90°
• β: 101.62 ± 0.006°
• γ: 90°
• Cell volume: 2023.9 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0807
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1418
• Weighted residual factors for all reflections included in the refinement: 0.1851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No