Information card for entry 7242091

Structure parameters

• Formula: C16 H31 Br N2
• Calculated formula: C16 H31 Br N2
• SMILES: c1cn(c([nH+]1)C)CCCCCCCCCCCC.[Br-]
• 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: 6.989 ± 0.0014 Å
• b: 8.308 ± 0.0017 Å
• c: 16.476 ± 0.003 Å
• α: 83.84 ± 0.03°
• β: 78.78 ± 0.03°
• γ: 79.1 ± 0.03°
• Cell volume: 919 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0906
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1562
• Weighted residual factors for all reflections included in the refinement: 0.1726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No