Information card for entry 2236211

Structure parameters

• Chemical name: 4-Carbamoylpyridin-1-ium 2,2,2-trichloroacetate‒isonicotinamide (1/1)
• Formula: C14 H13 Cl3 N4 O4
• Calculated formula: C14 H13 Cl3 N4 O4
• SMILES: ClC(Cl)(Cl)C(=O)[O-].[nH+]1ccc(cc1)C(=O)N.n1ccc(cc1)C(=O)N
• Title of publication: 4-Carbamoylpyridin-1-ium 2,2,2-trichloroacetate‒isonicotinamide (1/1)
• 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: o2818
• a: 13.791 ± 0.0003 Å
• b: 22.668 ± 0.0005 Å
• c: 5.634 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1761.27 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes