Information card for entry 2236580

Structure parameters

• Common name: N-(2‒bromobenzyl)cinchoninium bromide
• Chemical name: 1-(2-Bromobenzyl)-5-ethenyl-2-[hydroxy(quinolin-4-yl)methyl]- 1-azabicyclo[2.2.2]octan-1-ium bromide
• Formula: C26 H28 Br2 N2 O
• Calculated formula: C26 H28 Br2 N2 O
• SMILES: C(c1c(cccc1)Br)[N+]12C[C@@H]([C@@H](CC1)C[C@@H]2[C@H](c1ccnc2c1cccc2)O)C=C.[Br-]
• Title of publication: <i>N</i>-(2-Bromobenzyl)cinchoninium bromide
• Authors of publication: Skórska-Stania, Agnieszka; Jezierska-Zieba, Magdalena; Kakol, Barbara; Fedoryński, Michał; Oleksyn, Barbara J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: o2803 - o2804
• a: 7.2313 ± 0.0001 Å
• b: 16.2545 ± 0.0001 Å
• c: 20.2466 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2379.81 ± 0.04 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for all reflections included in the refinement: 0.071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes