Information card for entry 2222384

Structure parameters

• Chemical name: Bis(2-chlorobenzyl)dimethylammonium bromide
• Formula: C16 H18 Br Cl2 N
• Calculated formula: C16 H18 Br Cl2 N
• SMILES: c1(c(Cl)cccc1)C[N+](C)(C)Cc1c(cccc1)Cl.[Br-]
• Title of publication: Bis(2-chlorobenzyl)dimethylammonium bromide
• Authors of publication: Mahmud, Tariq; Iqbal, Javed; Elsegood, Mark R. J.; McKee, Vickie
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 7
• Pages of publication: o1570 - o1571
• a: 11.9427 ± 0.0005 Å
• b: 8.9771 ± 0.0004 Å
• c: 15.0759 ± 0.0006 Å
• α: 90°
• β: 97.411 ± 0.002°
• γ: 90°
• Cell volume: 1602.8 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0231
• Residual factor for significantly intense reflections: 0.0192
• Weighted residual factors for significantly intense reflections: 0.0461
• Weighted residual factors for all reflections included in the refinement: 0.0474
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes