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Information card for entry 1569023
Preview
| Coordinates | 1569023.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C5 H8 Cl N3 O9 |
|---|---|
| Calculated formula | C5 H8 Cl N3 O9 |
| SMILES | ClCC(CON(=O)=O)(CON(=O)=O)CON(=O)=O |
| Title of publication | Halogenated PETN derivatives: interplay between physical and chemical factors in explosive sensitivity. |
| Authors of publication | Lease, Nicholas; Spielvogel, Kyle D.; Davis, Jack V.; Tisdale, Jeremy T.; Klamborowski, Lisa M.; Cawkwell, M. J.; Manner, Virginia W. |
| Journal of publication | Chemical science |
| Year of publication | 2023 |
| Journal volume | 14 |
| Journal issue | 25 |
| Pages of publication | 7044 - 7056 |
| a | 12.5956 ± 0.0011 Å |
| b | 6.6449 ± 0.0006 Å |
| c | 27.335 ± 0.002 Å |
| α | 90° |
| β | 102.653 ± 0.005° |
| γ | 90° |
| Cell volume | 2232.3 ± 0.3 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.086 |
| Residual factor for significantly intense reflections | 0.0809 |
| Weighted residual factors for significantly intense reflections | 0.2314 |
| Weighted residual factors for all reflections included in the refinement | 0.2351 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.094 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 299663 (current) | 2025-05-14 | cif/1: Fixing some Z values and formulae |
1569023.cif |
| 284900 | 2023-07-05 | cif/ Updating files of 1569019, 1569020, 1569021, 1569022, 1569023, 1569024, 1569025, 1569026, 1569027, 1569028 Original log message: Adding full bibliography for 1569019--1569028.cif. |
1569023.cif |
| 282997 | 2023-05-05 | cif/ Adding structures of 1569019, 1569020, 1569021, 1569022, 1569023, 1569024, 1569025, 1569026, 1569027, 1569028 via cif-deposit CGI script. |
1569023.cif |
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Users of the data should acknowledge the original authors of the
structural data.