Information card for entry 4510654

Structure parameters

• Common name: [C0C13]Br
• Formula: C16 H30 Br N2
• Calculated formula: C16 H31 Br N2
• SMILES: [Br-].[nH]1c[n+](cc1)CCCCCCCCCCCCC
• Title of publication: On the Mesophase Formation of 1,3-Dialkylimidazolium Ionic Liquids
• Authors of publication: Yang, Mei; Mallick, Bert; Mudring, Anja-Verena
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 7
• Pages of publication: 3068
• a: 5.5208 ± 0.0005 Å
• b: 7.884 ± 0.0007 Å
• c: 20.7272 ± 0.0019 Å
• α: 95.613 ± 0.011°
• β: 95.529 ± 0.011°
• γ: 97.858 ± 0.011°
• Cell volume: 883.89 ± 0.14 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.0422
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No