Information card for entry 7231587

Structure parameters

• Formula: C14 H21 Br N2 O3
• Calculated formula: C14 H20 Br N O4
• Title of publication: Anion-controlled supramolecular crystal structures and ionic liquids from fatty acid-substituted ethyl-nicotinate ionic compounds
• Authors of publication: Chang, Wei-Jie; Su, Padi Yi-Syong; Lee, Kwang-Ming
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 45
• Pages of publication: 7248
• a: 7.6544 ± 0.0002 Å
• b: 10.3806 ± 0.0003 Å
• c: 10.4938 ± 0.0003 Å
• α: 105.591 ± 0.0013°
• β: 102.958 ± 0.0012°
• γ: 95.446 ± 0.0013°
• Cell volume: 771.91 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0262
• Residual factor for significantly intense reflections: 0.0225
• Weighted residual factors for significantly intense reflections: 0.0588
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No