Information card for entry 7214292

Structure parameters

• Formula: C6 H9 Cl N2 O2
• Calculated formula: C6 H9 Cl N2 O2
• SMILES: n1(C)cc[n+](c1)CC(=O)O.[Cl-]
• Title of publication: Hydrogen bonds in the crystal structure of hydrophobic and hydrophilic COOH-functionalized imidazolium ionic liquids
• Authors of publication: Xuan, Xiao-Peng; Chang, Liang-Liang; Zhang, Heng; Wang, Na; Zhao, Yang
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 14
• Pages of publication: 3040
• a: 13.445 ± 0.006 Å
• b: 6.382 ± 0.003 Å
• c: 9.727 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 834.6 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0348
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.0713
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No