Information card for entry 2236082

Structure parameters

• Chemical name: 4-Carbamoylpyridin-1-ium 2,2,2-trichloroacetate
• Formula: C8 H7 Cl3 N2 O3
• Calculated formula: C8 H7 Cl3 N2 O3
• SMILES: ClC(Cl)(Cl)C(=O)[O-].[nH+]1ccc(cc1)C(=O)N
• Title of publication: 4-Carbamoylpyridin-1-ium 2,2,2-trichloroacetate
• Authors of publication: Perdih, Franc
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: o2733
• a: 9.8768 ± 0.0003 Å
• b: 9.4403 ± 0.0003 Å
• c: 12.5157 ± 0.0003 Å
• α: 90°
• β: 90.24 ± 0.002°
• γ: 90°
• Cell volume: 1166.95 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0781
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.1987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No