Information card for entry 2241070

Structure parameters

• Chemical name: <i>N</i>-(6,6-Diphenylhex-5-en-1-yl)-<i>N</i>-iodomethyl-<i>N</i>,<i>N</i>-dimethylammonium iodide
• Formula: C21 H27 I2 N
• Calculated formula: C21 H27 I2 N
• SMILES: C(CCCC=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: 8.9423 ± 0.0012 Å
• b: 24.058 ± 0.003 Å
• c: 10.3749 ± 0.0013 Å
• α: 90°
• β: 103.656 ± 0.003°
• γ: 90°
• Cell volume: 2168.9 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0864
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1383
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes