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Information card for entry 1554034
Preview
| Coordinates | 1554034.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C6 Br2 N4 O4 S |
|---|---|
| Calculated formula | C6 Br2 N4 O4 S |
| SMILES | c1(c(c(c(c2c1nsn2)Br)N(=O)=O)N(=O)=O)Br |
| 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 | 6.57487 ± 0.00008 Å |
| b | 10.21418 ± 0.00012 Å |
| c | 15.22634 ± 0.00017 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1022.55 ± 0.02 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.062 |
| Residual factor for significantly intense reflections | 0.0356 |
| Weighted residual factors for significantly intense reflections | 0.0553 |
| Weighted residual factors for all reflections included in the refinement | 0.06 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.947 |
| 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 |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1554034.cif |
| 236469 | 2019-11-24 | cif/ Adding structures of 1554034 via cif-deposit CGI script. |
1554034.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.