Information card for entry 2240604

Structure parameters

• Common name: Diisopropylaminium dichloroacetate
• Chemical name: Bis(propan-2-yl)azanium 2,2-dichloroacetate
• Formula: C8 H17 Cl2 N O2
• Calculated formula: C8 H17 Cl2 N O2
• SMILES: ClC(Cl)C(=O)[O-].[NH2+](C(C)C)C(C)C
• Title of publication: Crystal structure of diisopropylaminium dichloroacetate
• Authors of publication: Sun, Wei; Shan, Guangzhi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 5
• Pages of publication: o361
• a: 10.0272 ± 0.0002 Å
• b: 9.04914 ± 0.00017 Å
• c: 13.6496 ± 0.0003 Å
• α: 90°
• β: 106.433 ± 0.002°
• γ: 90°
• Cell volume: 1187.94 ± 0.04 ų
• Cell temperature: 119.95 ± 0.1 K
• Ambient diffraction temperature: 119.95 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0428
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.0916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No