Information card for entry 2230038

Structure parameters

• Common name: 1,4-Bis(5-methyl-1<i>H</i>-1,2,4-triazol-3-yl)benzene tetrahydrate
• Chemical name: 5-methyl-3-[4-(5-methyl-1<i>H</i>-1,2,4-triazol-3-yl)phenyl]-1<i>H</i>- 1,2,4-triazole tetrahydrate
• Formula: C12 H20 N6 O4
• Calculated formula: C12 H20 N6 O4
• Title of publication: 1,4-Bis(5-methyl-1<i>H</i>-1,2,4-triazol-3-yl)benzene tetrahydrate
• Authors of publication: Zhu, Ai-Xin; Chen, Xiu-Li; Li, Zhen; Du, Yuan-Chao; Wang, Hong-Can
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1255
• a: 12.7343 ± 0.0019 Å
• b: 13.937 ± 0.002 Å
• c: 9.0648 ± 0.0014 Å
• α: 90°
• β: 100.893 ± 0.003°
• γ: 90°
• Cell volume: 1579.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0615
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1395
• Weighted residual factors for all reflections included in the refinement: 0.1477
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes