Information card for entry 2226312

Structure parameters

• Chemical name: 5-Methyl-3,6,7,8a-tetrahydro-2<i>H</i>- diimidazo[1,2-<i>c</i>:1',2'-<i>e</i>]pyrido[1,2-<i>a</i>][1,3,5]triazin-5-ium iodide
• Formula: C12 H16 I N5
• Calculated formula: C12 H16 I N5
• SMILES: [I-].N1=C2[N+](CC1)=C1N(CCN1C1C=CC=CN21)C
• Title of publication: 5-Methyl-3,6,7,8a-tetrahydro-2<i>H</i>-diimidazo[1,2-<i>c</i>:1',2'-<i>e</i>]pyrido[1,2-<i>a</i>][1,3,5]triazin-5-ium iodide
• Authors of publication: Wasilewska, Aleksandra; Saczewski, Franciszek; Gdaniec, Maria
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1486
• a: 7.6299 ± 0.0002 Å
• b: 15.3939 ± 0.0004 Å
• c: 11.4503 ± 0.0003 Å
• α: 90°
• β: 92.204 ± 0.002°
• γ: 90°
• Cell volume: 1343.89 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0333
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.0695
• Goodness-of-fit parameter for all reflections included in the refinement: 1.2
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes