Information card for entry 2240350

Structure parameters

• Chemical name: 2,6-Bis[(1<i>H</i>-1,2,4-triazol-1-yl)methyl]pyridine
• Formula: C11 H11 N7
• Calculated formula: C11 H11 N7
• SMILES: n1cn(nc1)Cc1nc(ccc1)Cn1ncnc1
• Title of publication: Crystal structures of 2,6-bis[(1<i>H</i>-1,2,4-triazol-1-yl)methyl]pyridine and 1,1-[pyridine-2,6-diylbis(methylene)]bis(4-methyl-1<i>H</i>-1,2,4-triazol-4-ium) iodide triiodide
• Authors of publication: Guino-o, Marites A.; Folstad, Matthew J.; Janzen, Daron E.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 2
• Pages of publication: 128 - 132
• a: 14.465 ± 0.003 Å
• b: 18.742 ± 0.004 Å
• c: 4.323 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1172 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.062
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes