Information card for entry 7052651

Structure parameters

• Formula: C8 H8 N6
• Calculated formula: C8 H8 N6
• SMILES: n1(c[n+](cc1)C)CC#N.[N-](C#N)C#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: 7.8154 ± 0.0011 Å
• b: 18.401 ± 0.003 Å
• c: 7.0641 ± 0.001 Å
• α: 90°
• β: 112.283 ± 0.002°
• γ: 90°
• Cell volume: 940 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0416
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No