Information card for entry 2201886

Structure parameters

• Chemical name: Trichloroacetic acid
• Formula: C2 H Cl3 O2
• Calculated formula: C2 H Cl3 O2
• SMILES: ClC(Cl)(Cl)C(=O)O
• Title of publication: Trichloroacetic acid at 105K
• Authors of publication: K. Rajagopal; A. Mostad; R. V. Krishnakumar; M. Subha Nandhini; S. Natarajan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 3
• Pages of publication: o316 - o318
• a: 6.126 ± 0.001 Å
• b: 9.573 ± 0.001 Å
• c: 11.243 ± 0.001 Å
• α: 90°
• β: 119.23 ± 0.02°
• γ: 90°
• Cell volume: 575.38 ± 0.17 ų
• Cell temperature: 105 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0374
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0814
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes