Information card for entry 2232253

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: O.O.n1ncn(c1)c1nc(n2cnnc2)ccc1
• Title of publication: 2,6-Bis(4<i>H</i>-1,2,4-triazol-4-yl)pyridine dihydrate
• Authors of publication: Jiao, De-quan; Han, Xiao Tong; Zhou, Qiong; Wang, Ying
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o2944
• a: 9.7211 ± 0.0017 Å
• b: 17.921 ± 0.003 Å
• c: 19.603 ± 0.004 Å
• α: 90°
• β: 91.333 ± 0.003°
• γ: 90°
• Cell volume: 3414.2 ± 1.1 ų
• Cell temperature: 566 ± 2 K
• Ambient diffraction temperature: 566 ± 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: 0.1173
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1325
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes