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Information card for entry 1544695
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| Coordinates | 1544695.cif |
|---|---|
| Structure factors | 1544695.hkl |
| Original IUCr paper | HTML |
| Chemical name | 7-Bromo-2,3-bis[(prop-2-yn-1-yl)sulfanyl]pyrido[2,3-<i>b</i>]pyrazine |
|---|---|
| Formula | C13 H8 Br N3 S2 |
| Calculated formula | C13 H8 Br N3 S2 |
| SMILES | Brc1cc2nc(SCC#C)c(SCC#C)nc2nc1 |
| Title of publication | 7-Bromo-2,3-bis[(prop-2-yn-1-yl)sulfanyl]pyrido[2,3-<i>b</i>]pyrazine |
| Authors of publication | Sikine, Meriem; Mague, Joel T.; Kandri Rodi, Youssef; Essassi, El Mokhtar; Ouzidan, Younes |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 11 |
| Pages of publication | x161881 |
| a | 4.2159 ± 0.0001 Å |
| b | 16.773 ± 0.0005 Å |
| c | 19.4656 ± 0.0005 Å |
| α | 90° |
| β | 91.149 ± 0.001° |
| γ | 90° |
| Cell volume | 1376.2 ± 0.06 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 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 | 0.0354 |
| Residual factor for significantly intense reflections | 0.0325 |
| Weighted residual factors for significantly intense reflections | 0.0839 |
| Weighted residual factors for all reflections included in the refinement | 0.0857 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 188757 (current) | 2016-11-30 | cif/ hkl/ Adding structures of 1544695 via cif-deposit CGI script. |
1544695.cif 1544695.hkl |
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Users of the data should acknowledge the original authors of the
structural data.