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Information card for entry 1554035
Preview
| Coordinates | 1554035.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C6 Br2 N4 O4 S |
|---|---|
| Calculated formula | C6 Br2 N4 O4 S |
| Title of publication | Halogen Bonding and Chalcogen Bonding in 4,7-Dibromo-5,6-dinitro-2,1,3-benzothiadiazole. |
| Authors of publication | Pavan, Mysore S.; Jana, Ajay Kumar; Natarajan, S.; Guru Row, Tayur N. |
| Journal of publication | The journal of physical chemistry. B |
| Year of publication | 2015 |
| Journal volume | 119 |
| Journal issue | 34 |
| Pages of publication | 11382 - 11390 |
| a | 9.167 ± 0.0005 Å |
| b | 10.2561 ± 0.0005 Å |
| c | 11.4773 ± 0.0006 Å |
| α | 86.709 ± 0.004° |
| β | 77.084 ± 0.004° |
| γ | 76.289 ± 0.004° |
| Cell volume | 1021.78 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100.15 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 | 0.0501 |
| Residual factor for significantly intense reflections | 0.0397 |
| Weighted residual factors for significantly intense reflections | 0.0733 |
| Weighted residual factors for all reflections included in the refinement | 0.0797 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 236470 (current) | 2019-11-24 | cif/ Adding structures of 1554035 via cif-deposit CGI script. |
1554035.cif |
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Users of the data should acknowledge the original authors of the
structural data.