Information card for entry 2241069

Structure parameters

• Chemical name: <i>N</i>-(5,5-Diphenylpent-4-en-1-yl)-<i>N</i>-iodomethyl-<i>N</i>,<i>N</i>-dimethylammonium iodide
• Formula: C20 H25 I2 N
• Calculated formula: C20 H25 I2 N
• SMILES: IC[N+](CCCC=C(c1ccccc1)c1ccccc1)(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: 37.778 ± 0.007 Å
• b: 6.6323 ± 0.0012 Å
• c: 17.021 ± 0.003 Å
• α: 90°
• β: 100.567 ± 0.004°
• γ: 90°
• Cell volume: 4192.4 ± 1.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0633
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1312
• Weighted residual factors for all reflections included in the refinement: 0.145
• 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