Information card for entry 4310703

Structure parameters

• Formula: C8 H12 Cl N3
• Calculated formula: C8 H12 Cl N3
• SMILES: [Cl-].n1(cc[n+](c1)CCCC#N)C
• Title of publication: Synthesis and Characterization of Ionic Liquids Incorporating the Nitrile Functionality
• Authors of publication: Dongbin Zhao; Zhaofu Fei; Rosario Scopelliti; Paul J. Dyson
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 2197 - 2205
• a: 8.737 ± 0.003 Å
• b: 11.015 ± 0.003 Å
• c: 10.4099 ± 0.0013 Å
• α: 90°
• β: 102.503 ± 0.018°
• γ: 90°
• Cell volume: 978.1 ± 0.5 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 4
• 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: 0.0546
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.1259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No