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Information card for entry 1546688
Preview
| Coordinates | 1546688.cif |
|---|---|
| Structure factors | 1546688.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3,5-Dibromo-6-methylpyridin-2-amine |
|---|---|
| Formula | C6 H6 Br2 N2 |
| Calculated formula | C6 H6 Br2 N2 |
| SMILES | c1(c(cc(c(C)n1)Br)Br)N |
| Title of publication | 3,5-Dibromo-6-methylpyridin-2-amine |
| Authors of publication | Krishna Murthy, P.; Sreenivasa Rao, R.; Suneetha, V.; Giri, L.; Suchetan, P. A. |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 5 |
| Pages of publication | x170728 |
| a | 13.1047 ± 0.0016 Å |
| b | 4.031 ± 0.0004 Å |
| c | 15.7631 ± 0.0018 Å |
| α | 90° |
| β | 105.72 ± 0.004° |
| γ | 90° |
| Cell volume | 801.54 ± 0.16 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.044 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for significantly intense reflections | 0.1033 |
| Weighted residual factors for all reflections included in the refinement | 0.1083 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1546688.cif 1546688.hkl |
| 199282 | 2017-07-25 | cif/ hkl/ Adding structures of 1546688 via cif-deposit CGI script. |
1546688.cif 1546688.hkl |
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Users of the data should acknowledge the original authors of the
structural data.