Information card for entry 2227214

Structure parameters

• Chemical name: 3,5-Bis(4-hydroxyphenyl)-4<i>H</i>-1,2,4-triazol-4-amine monohydrate
• Formula: C14 H14 N4 O3
• Calculated formula: C14 H14 N4 O3
• SMILES: Oc1ccc(cc1)c1n(c(c2ccc(O)cc2)nn1)N.O
• Title of publication: 3,5-Bis(4-hydroxyphenyl)-4<i>H</i>-1,2,4-triazol-4-amine monohydrate
• Authors of publication: Silong, Sidik; Ab. Rahman, Mohamad Zaki; Hj Ahmad, Mansor; Kwong, Huey Chong; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o2469
• a: 10.6659 ± 0.0005 Å
• b: 15.979 ± 0.0008 Å
• c: 7.4632 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1271.96 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0379
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.0965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes