Information card for entry 7212128

Structure parameters

• Formula: C9 H17 I N2
• Calculated formula: C9 H17 I N2
• SMILES: [I-].[N+]1(C)(CCCC1)CCCC#N
• Title of publication: Nitrile-functionalized pyrrolidinium ionic liquids as solvents for cross-coupling reactions involving in situ generated nanoparticle catalyst reservoirs.
• Authors of publication: Cui, Yugang; Biondi, Ilaria; Chaubey, Manish; Yang, Xue; Fei, Zhaofu; Scopelliti, Rosario; Hartinger, Christian G.; Li, Yongdan; Chiappe, Cinzia; Dyson, Paul J.
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 8
• Pages of publication: 1834 - 1841
• a: 13.0165 ± 0.0005 Å
• b: 9.4458 ± 0.0005 Å
• c: 18.5173 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2276.73 ± 0.17 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0409
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0641
• Weighted residual factors for all reflections included in the refinement: 0.0719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No