Information card for entry 2102959

Structure parameters

• Chemical name: dichloroacetic acid
• Formula: C2 H2 Cl2 O2
• Calculated formula: C2 H2 Cl2 O2
• SMILES: ClC(Cl)C(=O)O
• Title of publication: Compressed hydrogen-bond effects in the pressure-frozen chloroacetic acid
• Authors of publication: Roman Gajda; Andrzej Katrusiak
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: 896 - 902
• a: 4.914 ± 0.002 Å
• b: 11.384 ± 0.007 Å
• c: 8.418 ± 0.005 Å
• α: 90°
• β: 93.45 ± 0.06°
• γ: 90°
• Cell volume: 470.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1461
• Residual factor for significantly intense reflections: 0.1167
• Weighted residual factors for significantly intense reflections: 0.1779
• Weighted residual factors for all reflections included in the refinement: 0.1905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.368
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No