Information card for entry 4072687

Structure parameters

• Formula: C7 H7 Cl N4
• Calculated formula: C7 H7 Cl N4
• SMILES: [Cl-].n1(cc[n+](CC#N)c1)CC#N
• Title of publication: Development of Nitrile-Functionalized Ionic Liquids for C−C Coupling Reactions: Implication of Carbene and Nanoparticle Catalysts
• Authors of publication: Fei, Zhaofu; Zhao, Dongbin; Pieraccini, Daniela; Ang, Wee Han; Geldbach, Tilmann J.; Scopelliti, Rosario; Chiappe, Cinzia; Dyson, Paul J.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 7
• Pages of publication: 1588
• a: 7.7665 ± 0.001 Å
• b: 15.8822 ± 0.0015 Å
• c: 6.9241 ± 0.0006 Å
• α: 90°
• β: 91.663 ± 0.01°
• γ: 90°
• Cell volume: 853.72 ± 0.16 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: 0.1017
• Residual factor for significantly intense reflections: 0.0961
• Weighted residual factors for significantly intense reflections: 0.2857
• Weighted residual factors for all reflections included in the refinement: 0.2953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.223
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No