Information card for entry 8105879

Structure parameters

• Formula: C8 H16 Cl3 N O2
• Calculated formula: C8 H16 Cl3 N O2
• Title of publication: Synthesis and crystal structure of a new polymorph of diisopropylammonium trichloroacetate, C8H16Cl3NO2
• Authors of publication: Reiss, Guido J.; Meyer, Michaela K.; Graf, Jürgen
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 234
• Journal issue: 5
• Pages of publication: 875 - 879
• a: 9.1804 ± 0.0005 Å
• b: 19.4133 ± 0.001 Å
• c: 13.9191 ± 0.0007 Å
• α: 90°
• β: 90.593 ± 0.003°
• γ: 90°
• Cell volume: 2480.6 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0733
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1338
• Weighted residual factors for all reflections included in the refinement: 0.1387
• Goodness-of-fit parameter for all reflections included in the refinement: 1.257
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No