Information card for entry 2241068

Structure parameters

• Chemical name: <i>N</i>-(4,4-Diphenylbut-3-en-1-yl)-<i>N</i>-iodomethyl-<i>N</i>,<i>N</i>-dimethylammonium iodide
• Formula: C19 H23 I2 N
• Calculated formula: C19 H23 I2 N
• SMILES: C(CC=C(c1ccccc1)c1ccccc1)[N+](CI)(C)C.[I-]
• Title of publication: Crystal structures of three new <i>N</i>-halomethylated quaternary ammonium salts
• Authors of publication: Múnera-Orozco, Carolina; Ocampo-Cardona, Rogelio; Cedeño, David L.; Toscano, Rubén A.; Ríos-Vásquez, Luz Amalia
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 10
• Pages of publication: 1230 - 1235
• a: 7.9254 ± 0.0002 Å
• b: 13.6161 ± 0.0003 Å
• c: 9.4632 ± 0.0002 Å
• α: 90°
• β: 103.32 ± 0.001°
• γ: 90°
• Cell volume: 993.73 ± 0.04 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0178
• Residual factor for significantly intense reflections: 0.0172
• Weighted residual factors for significantly intense reflections: 0.038
• Weighted residual factors for all reflections included in the refinement: 0.0383
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes