Information card for entry 7052649

Structure parameters

• Formula: C7 H10 Br N3
• Calculated formula: C7 H10 Br N3
• SMILES: [Br-].n1(c[n+](cc1)C)CCC#N
• Title of publication: Synthesis of N-cyanoalkyl-functionalized imidazolium nitrate and dicyanamide ionic liquids with a comparison of their thermal properties for energetic applications
• Authors of publication: Drab, David M.; Smiglak, Marcin; Shamshina, Julia L.; Kelley, Steven P.; Schneider, Stefan; Hawkins, Tommy W.; Rogers, Robin D.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2011
• Journal volume: 35
• Journal issue: 8
• Pages of publication: 1701
• a: 9.5124 ± 0.0007 Å
• b: 11.5501 ± 0.0008 Å
• c: 16.6392 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1828.1 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0284
• Residual factor for significantly intense reflections: 0.0214
• Weighted residual factors for significantly intense reflections: 0.0526
• Weighted residual factors for all reflections included in the refinement: 0.0549
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No