Information card for entry 2232753

Structure parameters

• Chemical name: 2-Amino-4,6-dimethylpyrimidin-1-ium 2,3,5-triiodobenzoate 2,3,5-triiodobenzoic acid monosolvate
• Formula: C20 H15 I6 N3 O4
• Calculated formula: C20 H15 I6 N3 O4
• SMILES: [nH+]1c(N)nc(cc1C)C.Ic1c(C(=O)O)cc(I)cc1I.Ic1c(C(=O)[O-])cc(I)cc1I
• Title of publication: 2-Amino-4,6-dimethylpyrimidin-1-ium 2,3,5-triiodobenzoate 2,3,5-triiodobenzoic acid monosolvate
• Authors of publication: Malathy, Sevaiyan; Muthiah, Packianathan Thomas
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3241 - o3242
• a: 9.4654 ± 0.0002 Å
• b: 9.6683 ± 0.0002 Å
• c: 31.1553 ± 0.0005 Å
• α: 90°
• β: 90.366 ± 0.001°
• γ: 90°
• Cell volume: 2851.1 ± 0.1 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• 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: 0.0832
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes