Information card for entry 2300042

Structure parameters

• Chemical name: acetic acid
• Formula: C2 H4 O2
• Calculated formula: C2 H4 O2
• SMILES: OC(=O)C
• Title of publication: Use of a CCD diffractometer in crystal structure determinations at high pressure
• Authors of publication: Dawson, Alice; Allan, David R.; Parsons, Simon; Ruf, Michael
• Journal of publication: Journal of Applied Crystallography
• Year of publication: 2004
• Journal volume: 37
• Journal issue: 3
• Pages of publication: 410 - 416
• a: 3.9447 ± 0.0006 Å
• b: 13.028 ± 0.002 Å
• c: 5.6407 ± 0.0009 Å
• α: 90°
• β: 93.177 ± 0.012°
• γ: 90°
• Cell volume: 289.44 ± 0.08 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 3
• 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: 0.0585
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for all reflections: 0.0892
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0384
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No