Information card for entry 2102961

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: 4.6589 ± 0.0009 Å
• b: 11.174 ± 0.002 Å
• c: 8.2013 ± 0.0016 Å
• α: 90°
• β: 92.88 ± 0.03°
• γ: 90°
• Cell volume: 426.41 ± 0.14 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: 0.0265
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0559
• Weighted residual factors for all reflections included in the refinement: 0.0565
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No