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Information card for entry 7248736
Preview
| Coordinates | 7248736.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H10 N6 O3 |
|---|---|
| Calculated formula | C12 H10 N6 O3 |
| SMILES | O=N(=O)C1NC(=O)NN=1.n1ccc(cc1)c1ccncc1 |
| Title of publication | Tuning energetic properties through co-crystallisation - a high-pressure experimental and computational study of nitrotriazolone: 4,4'-bipyridine. |
| Authors of publication | Christopher, Imogen L.; Liu, Xiaojiao; Lloyd, Hayleigh J.; Bull, Craig L.; Funnell, Nicholas P.; Portius, Peter; Michalchuk, Adam A. L.; Kennedy, Stuart R.; Pulham, Colin R.; Morrison, Carole A. |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2024 |
| Journal volume | 26 |
| Journal issue | 23 |
| Pages of publication | 16859 - 16870 |
| a | 7.1952 ± 0.0004 Å |
| b | 5.6211 ± 0.0003 Å |
| c | 26.01 ± 0.003 Å |
| α | 90° |
| β | 94.452 ± 0.006° |
| γ | 90° |
| Cell volume | 1048.8 ± 0.15 Å3 |
| Cell temperature | 300.8 K |
| Ambient diffraction temperature | 300.8 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0347 |
| Residual factor for significantly intense reflections | 0.025 |
| Weighted residual factors for significantly intense reflections | 0.062 |
| Weighted residual factors for all reflections included in the refinement | 0.067 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.097 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 293292 (current) | 2024-07-05 | cif/ Updating files of 7248734, 7248735, 7248736, 7248737, 7248738, 7248739, 7248740, 7248741, 7248742, 7248743, 7248744, 7248745, 7248746 Original log message: Adding full bibliography for 7248734--7248746.cif. |
7248736.cif |
| 292110 | 2024-05-30 | cif/ Adding structures of 7248734, 7248735, 7248736, 7248737, 7248738, 7248739, 7248740, 7248741, 7248742, 7248743, 7248744, 7248745 via cif-deposit CGI script. |
7248736.cif |
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Users of the data should acknowledge the original authors of the
structural data.