Information card for entry 1544213

Structure parameters

• Chemical name: 4-{(1<i>E</i>,3<i>E</i>)-4-[4-(Dimethylamino)phenyl]buta-1,3-dien-1-yl}-1-methylpyridin-1-ium iodide
• Formula: C18 H21 I N2
• Calculated formula: C18 H21 I N2
• SMILES: c1c[n+](ccc1/C=C/C=C/c1ccc(cc1)N(C)C)C.[I-]
• Title of publication: 4-{(1<i>E</i>,3<i>E</i>)-4-[4-(Dimethylamino)phenyl]buta-1,3-dien-1-yl}-1-methylpyridin-1-ium iodide
• Authors of publication: John Sundaram, S.; Sagayaraj, P.; Antony Raj, A.; Dravida Thendral, E. R. A.; Usha, G.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 9
• Pages of publication: x161463
• a: 6.6659 ± 0.0004 Å
• b: 7.4965 ± 0.0005 Å
• c: 34.7364 ± 0.0017 Å
• α: 90°
• β: 94.7132 ± 0.0019°
• γ: 90°
• Cell volume: 1729.94 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0431
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.0796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.33
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes