Information card for entry 7242092

Structure parameters

• Formula: C28 H57 Br N2 O
• Calculated formula: C28 H57 Br N2 O
• SMILES: [Br-].n1(c([n+](cc1)CCCCCCCCCCCC)C)CCCCCCCCCCCC.O
• Title of publication: Developing design tools for introducing and tuning structural order in ionic liquids
• Authors of publication: Renier, Olivier; Bousrez, Guillaume; Yang, Mei; Hölter, Milena; Mallick, Bert; Smetana, Volodymyr; Mudring, Anja-Verena
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 8
• Pages of publication: 1785 - 1795
• a: 7.595 ± 0.007 Å
• b: 9.979 ± 0.01 Å
• c: 20.822 ± 0.019 Å
• α: 85.1 ± 0.03°
• β: 83.7 ± 0.04°
• γ: 84.22 ± 0.03°
• Cell volume: 1556 ± 3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.082
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1243
• Weighted residual factors for all reflections included in the refinement: 0.1319
• Goodness-of-fit parameter for all reflections included in the refinement: 1.168
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No