Information card for entry 2204498

Structure parameters

• Chemical name: 3-[(2,4,6-Trichloroanilino)carbonyl]prop-2-enoic acid
• Formula: C10 H6 Cl3 N O3
• Calculated formula: C10 H6 Cl3 N O3
• SMILES: Clc1c(NC(=O)/C=C\C(=O)O)c(Cl)cc(Cl)c1
• Title of publication: 3-[(2,4,6-Trichloroanilino)carbonyl]prop-2-enoic acid
• Authors of publication: Parvez, Masood; Shahzadi, Saira; Shahid, Khadija; Ali, Saqib
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 11
• Pages of publication: o2082 - o2084
• a: 7.062 ± 0.001 Å
• b: 12.665 ± 0.002 Å
• c: 13.875 ± 0.003 Å
• α: 98.372 ± 0.007°
• β: 102.792 ± 0.008°
• γ: 92.732 ± 0.009°
• Cell volume: 1193.2 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.066
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes