Information card for entry 2220028

Structure parameters

• Chemical name: 1-[6-(Hydroxymethyl)-2-pyridyl]-3-(2,4,6-trimethylbenzyl)-1<i>H</i>-imidazol- 3-ium bromide
• Formula: C19 H22 Br N3 O
• Calculated formula: C19 H22 Br N3 O
• SMILES: [Br-].OCc1nc(n2c[n+](cc2)Cc2c(cc(cc2C)C)C)ccc1
• Title of publication: 1-[6-(Hydroxymethyl)-2-pyridyl]-3-(2,4,6-trimethylbenzyl)-1<i>H</i>-imidazol-3-ium bromide
• Authors of publication: Zhou, Chuang; Zhou, Xiang-Ge; Qiu, Yu-Ping; Luo, Mei-Ming
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: o2225
• a: 11.2315 ± 0.0003 Å
• b: 11.539 ± 0.0003 Å
• c: 14.3673 ± 0.0004 Å
• α: 90°
• β: 100.833 ± 0.002°
• γ: 90°
• Cell volume: 1828.82 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.1051
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes