Information card for entry 2210031

Structure parameters

• Chemical name: 1-Butylquinolinium bromide
• Formula: C13 H16 Br N
• Calculated formula: C13 H16 Br N
• SMILES: [Br-].[n+]1(cccc2ccccc12)CCCC
• Title of publication: 1-Butylquinolinium bromide
• Authors of publication: Ya-Jie Zuo; Chong-Min Zhong; Hua-Shu Jin; Zhan-Hua Su; Tian-Chi Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3561 - o3562
• a: 9.8621 ± 0.0005 Å
• b: 11.0998 ± 0.0006 Å
• c: 11.6013 ± 0.0006 Å
• α: 90°
• β: 103.002 ± 0.001°
• γ: 90°
• Cell volume: 1237.4 ± 0.11 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• 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: 0.038
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes