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Information card for entry 1543505
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| Coordinates | 1543505.cif |
|---|---|
| Structure factors | 1543505.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3,4-Bis(6-bromopyridin-3-yl)-1,2,5-thiadiazole |
|---|---|
| Formula | C12 H6 Br2 N4 S |
| Calculated formula | C12 H6 Br2 N4 S |
| SMILES | Brc1ccc(c2c(c3cnc(Br)cc3)nsn2)cn1 |
| Title of publication | A second polymorph of 3,4-bis(6-bromopyridin-3-yl)-1,2,5-thiadiazole |
| Authors of publication | Becker, Lisanne; Altenburger, Kai; Spannenberg, Anke; Arndt, Perdita; Rosenthal, Uwe |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 6 |
| Pages of publication | x160960 |
| a | 7.1617 ± 0.0004 Å |
| b | 7.2787 ± 0.0004 Å |
| c | 14.4257 ± 0.0008 Å |
| α | 77.0382 ± 0.0009° |
| β | 78.7453 ± 0.0008° |
| γ | 61.5479 ± 0.0007° |
| Cell volume | 640.88 ± 0.06 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.03 |
| Residual factor for significantly intense reflections | 0.0262 |
| Weighted residual factors for significantly intense reflections | 0.0727 |
| Weighted residual factors for all reflections included in the refinement | 0.0747 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 183851 (current) | 2016-06-23 | cif/ hkl/ Adding structures of 1543505 via cif-deposit CGI script. |
1543505.cif 1543505.hkl |
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Users of the data should acknowledge the original authors of the
structural data.