Information card for entry 2240351

Structure parameters

• Chemical name: 1,1-[Pyridine-2,6-diylbis(methylene)]bis(4-methyl-1<i>H</i>-1,2,4-triazol-4-ium) iodide triiodide
• Formula: C13 H17 I4 N7
• Calculated formula: C13 H17 I4 N7
• 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: 13.784 ± 0.003 Å
• b: 10.01 ± 0.003 Å
• c: 16.709 ± 0.004 Å
• α: 90°
• β: 102.648 ± 0.007°
• γ: 90°
• Cell volume: 2249.5 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0766
• Weighted residual factors for all reflections included in the refinement: 0.0799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes