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Information card for entry 1543533
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| Coordinates | 1543533.cif |
|---|---|
| Structure factors | 1543533.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Amino-4-methoxy-6-methylpyrimidin-1-ium trifluoroacetate |
|---|---|
| Formula | C8 H10 F3 N3 O3 |
| Calculated formula | C8 H10 F3 N3 O3 |
| SMILES | O(c1nc([nH+]c(c1)C)N)C.FC(F)(F)C(=O)[O-] |
| Title of publication | 2-Amino-4-methoxy-6-methylpyrimidin-1-ium trifluoroacetate |
| Authors of publication | Jeevaraj, Muthaiah; Edison, Bellarmin; Kavitha, Savaridasson Jose; Thanikasalam, Kanagasabapathy; Britto, Sebastian; Balasubramani, Kasthuri |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 6 |
| Pages of publication | x161010 |
| a | 4.8087 ± 0.0002 Å |
| b | 11.0283 ± 0.0005 Å |
| c | 11.1135 ± 0.0005 Å |
| α | 108.704 ± 0.003° |
| β | 96.174 ± 0.003° |
| γ | 100.533 ± 0.003° |
| Cell volume | 540.03 ± 0.04 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 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 | 0.096 |
| Residual factor for significantly intense reflections | 0.0645 |
| Weighted residual factors for significantly intense reflections | 0.1963 |
| Weighted residual factors for all reflections included in the refinement | 0.2448 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 183950 (current) | 2016-06-26 | cif/ hkl/ Adding structures of 1543533 via cif-deposit CGI script. |
1543533.cif 1543533.hkl |
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Users of the data should acknowledge the original authors of the
structural data.