Information card for entry 1505723

Structure parameters

• Formula: C4 H3 Cl O4
• Calculated formula: C4 H3 Cl O4
• SMILES: OC(=O)/C(=C\C(=O)O)Cl
• Title of publication: Experimental and theoretical 17O NMR study of the influence of hydrogen-bonding on C=O and O-H oxygens in carboxylic solids.
• Authors of publication: Wong, Alan; Pike, Kevin J.; Jenkins, Rob; Clarkson, Guy J.; Anupõld, Tiit; Howes, Andrew P.; Crout, David H. G.; Samoson, Ago; Dupree, Ray; Smith, Mark E.
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2006
• Journal volume: 110
• Journal issue: 5
• Pages of publication: 1824 - 1835
• a: 7.558 ± 0.002 Å
• b: 4.9822 ± 0.0014 Å
• c: 16.015 ± 0.004 Å
• α: 90°
• β: 92.395 ± 0.006°
• γ: 90°
• Cell volume: 602.5 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• 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: 0.0423
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.077
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No