Information card for entry 4113240

Structure parameters

• Formula: C9 H11 Cl N2
• Calculated formula: C9 H11 Cl N2
• SMILES: [Cl-].[n+]1(ccccc1)CCCC#N
• Title of publication: Nitrile-Functionalized Pyridinium Ionic Liquids: Synthesis, Characterization, and Their Application in Carbon-Carbon Coupling Reactions
• Authors of publication: Dongbin Zhao; Zhaofu Fei; Tilmann J. Geldbach; Rosario Scopelliti; Paul J. Dyson
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 15876 - 15882
• a: 8.074 ± 0.003 Å
• b: 12.108 ± 0.004 Å
• c: 10.5053 ± 0.0016 Å
• α: 90°
• β: 112.46 ± 0.02°
• γ: 90°
• Cell volume: 949.1 ± 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: 0.0604
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1301
• Weighted residual factors for all reflections included in the refinement: 0.1398
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No