Information card for entry 2230967

Structure parameters

• Chemical name: 2,6-Bis(4<i>H</i>-1,2,4-triazol-4-yl)pyridine dihydrate
• Formula: C9 H11 N7 O2
• Calculated formula: C9 H11 N7 O2
• SMILES: c1cc(nc(c1)n1cnnc1)n1cnnc1.O.O
• Title of publication: 2,6-Bis(4<i>H</i>-1,2,4-triazol-4-yl)pyridine dihydrate
• Authors of publication: Liu, Shang Yuan; Wang, Ying
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1631
• a: 7.052 ± 0.008 Å
• b: 17.862 ± 0.016 Å
• c: 9.715 ± 0.008 Å
• α: 90°
• β: 111.158 ± 0.009°
• γ: 90°
• Cell volume: 1141.2 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.186
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes