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Information card for entry 2005187
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| Coordinates | 2005187.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | 5-BAP hydrochloride |
|---|---|
| Chemical name | 2-Amino-5-bromopyrimidinium chloride |
| Formula | C4 H5 Br Cl N3 |
| Calculated formula | C4 H5 Br Cl N3 |
| SMILES | Brc1cnc([nH+]c1)N.[Cl-] |
| Title of publication | 2-Amino-5-bromopyrimidinium Chloride |
| Authors of publication | Prince, B. J.; Turnbull, M. M. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1996 |
| Journal volume | 52 |
| Journal issue | 7 |
| Pages of publication | 1843 - 1844 |
| a | 5.894 ± 0.002 Å |
| b | 7.234 ± 0.003 Å |
| c | 8.307 ± 0.003 Å |
| α | 90.68 ± 0.03° |
| β | 102.81 ± 0.03° |
| γ | 103.45 ± 0.03° |
| Cell volume | 335.1 ± 0.2 Å3 |
| Cell temperature | 158 ± 2 K |
| Ambient diffraction temperature | 158 ± 2 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 | 0.116 |
| Residual factor for significantly intense reflections | 0.063 |
| Weighted residual factors for all reflections | 0.318 |
| Weighted residual factors for significantly intense reflections | 0.1365 |
| Goodness-of-fit parameter for all reflections | 1.05 |
| Goodness-of-fit parameter for significantly intense reflections | 0.998 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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