Information card for entry 2230731

Structure parameters

• Chemical name: 1-Carboxymethyl-3-octylimidazolium bromide
• Formula: C13 H23 Br N2 O2
• Calculated formula: C13 H23 Br N2 O2
• SMILES: [Br-].OC(=O)Cn1c[n+](cc1)CCCCCCCC
• Title of publication: 1-Carboxymethyl-3-octylimidazolium bromide
• Authors of publication: N. Al-Mohammed, Nassir; Alias, Yatimah; Abdullah, Zanariah; Khaledi, Hamid
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1701
• a: 7.6745 ± 0.0002 Å
• b: 4.6176 ± 0.0001 Å
• c: 41.8663 ± 0.0009 Å
• α: 90°
• β: 92.167 ± 0.001°
• γ: 90°
• Cell volume: 1482.59 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0507
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.43
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes