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Information card for entry 1553993
Preview
| Coordinates | 1553993.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H19 Br N4 O4 |
|---|---|
| Calculated formula | C16 H19 Br N4 O4 |
| SMILES | Brc1cc(N(=O)=O)cc(N(=O)=O)c1.N(c1ccc(N(C)C)cc1)(C)C |
| Title of publication | Interplay of Halogen and π-π Charge-Transfer Bondings in Intermolecular Associates of Bromo- or Iododinitrobenzene with Tetramethyl-p-phenylenediamine. |
| Authors of publication | Rosokha, Sergiy V.; Loboda, Eric A. |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2015 |
| Journal volume | 119 |
| Journal issue | 16 |
| Pages of publication | 3833 - 3842 |
| a | 6.9478 ± 0.0002 Å |
| b | 8.2799 ± 0.0002 Å |
| c | 15.0522 ± 0.0004 Å |
| α | 94.6594 ± 0.0013° |
| β | 93.2402 ± 0.0014° |
| γ | 90.2781 ± 0.0014° |
| Cell volume | 861.63 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 99.95 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 | 0.0498 |
| Residual factor for significantly intense reflections | 0.0393 |
| Weighted residual factors for significantly intense reflections | 0.0986 |
| Weighted residual factors for all reflections included in the refinement | 0.1039 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| 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. |
1553993.cif |
| 236394 | 2019-11-24 | cif/ Adding structures of 1553993 via cif-deposit CGI script. |
1553993.cif |
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Users of the data should acknowledge the original authors of the
structural data.