Information card for entry 2243719

Structure parameters

• Chemical name: 1,3-Dimethyl-2-(pyridin-2-yl)-1<i>H</i>-perimidinium iodide
• Formula: C18 H16 I N3
• Calculated formula: C18 H16 I N3
• SMILES: [I-].n1(c(c2ccccn2)[n+](c2c3c1cccc3ccc2)C)C
• Title of publication: Synthesis and comparative structural study of 2-(pyridin-2-yl)-1<i>H</i>-perimidine and its mono- and di-<i>N</i>-methylated analogues
• Authors of publication: Kalle, Paulina; Tatarin, Sergei V.; Zakharov, Alexander Yu.; Kiseleva, Marina A.; Bezzubov, Stanislav I.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 2
• Pages of publication: 96 - 100
• a: 9.8821 ± 0.0002 Å
• b: 9.7125 ± 0.0002 Å
• c: 17.9839 ± 0.0004 Å
• α: 90°
• β: 103.676 ± 0.001°
• γ: 90°
• Cell volume: 1677.16 ± 0.06 ų
• Cell temperature: 230 K
• Ambient diffraction temperature: 230 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: 0.0325
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0643
• Weighted residual factors for all reflections included in the refinement: 0.0666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes