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Information card for entry 2312651
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| Coordinates | 2312651.cif |
|---|---|
| Structure factors | 2312651.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,4,6-Triaminopyrimidinium 5-bromothiophene-2-carboxylate |
|---|---|
| Formula | C9 H10 Br N5 O2 S |
| Calculated formula | C9 H10 Br N5 O2 S |
| Title of publication | Structural insights into supramolecular interactions in isostructural salts of 2,4,6-triaminopyrimidinium with various heterocyclic carboxylates. |
| Authors of publication | Mohana, Marimuthu; Gomathi, Sundaramoorthy; Thomas Muthiah, Packianathan; Butcher, Ray J. |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2024 |
| Journal volume | 80 |
| Journal issue | Pt 11 |
| Pages of publication | 734 - 741 |
| a | 8.4348 ± 0.0005 Å |
| b | 10.5501 ± 0.0007 Å |
| c | 14.0931 ± 0.0009 Å |
| α | 77.558 ± 0.005° |
| β | 86.82 ± 0.005° |
| γ | 78.896 ± 0.005° |
| Cell volume | 1201.61 ± 0.14 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0326 |
| Residual factor for significantly intense reflections | 0.0309 |
| Weighted residual factors for significantly intense reflections | 0.0812 |
| Weighted residual factors for all reflections included in the refinement | 0.0828 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 296761 (current) | 2024-12-07 | cif/ Updating files of 2312649, 2312650, 2312651, 2312652 Original log message: Adding full bibliography for 2312649--2312652.cif. |
2312651.cif 2312651.hkl |
| 295068 | 2024-10-05 | cif/ hkl/ Adding structures of 2312649, 2312650, 2312651, 2312652 via cif-deposit CGI script. |
2312651.cif 2312651.hkl |
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Users of the data should acknowledge the original authors of the
structural data.