Information card for entry 7244550

Structure parameters

• Formula: C7 H10 Cl N3
• Calculated formula: C7 H10 Cl N3
• SMILES: n1(C)c([n+](cc1)CC#N)C.[Cl-]
• Title of publication: Effect of the cation structure on the properties of homobaric imidazolium ionic liquids
• Authors of publication: Koutsoukos, Spyridon; Philippi, Frederik; Rauber, Daniel; Pugh, David; Kay, Christopher William Michael; Welton, Tom
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2022
• a: 7.3329 ± 0.0003 Å
• b: 9.3234 ± 0.0004 Å
• c: 12.2867 ± 0.0004 Å
• α: 90°
• β: 90.24 ± 0.003°
• γ: 90°
• Cell volume: 840 ± 0.06 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No