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Information card for entry 1569021
Preview
| Coordinates | 1569021.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C5 H8 Cl3 N O3 |
|---|---|
| Calculated formula | C5 H8 Cl3 N O3 |
| SMILES | ClCC(CON(=O)=O)(CCl)CCl |
| 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 | 12.074 ± 0.004 Å |
| b | 6.959 ± 0.003 Å |
| c | 22.562 ± 0.009 Å |
| α | 90° |
| β | 90.017 ± 0.013° |
| γ | 90° |
| Cell volume | 1895.7 ± 1.3 Å3 |
| Cell temperature | 250 K |
| Ambient diffraction temperature | 250 K |
| Number of distinct elements | 5 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0361 |
| Residual factor for significantly intense reflections | 0.0296 |
| Weighted residual factors for significantly intense reflections | 0.0613 |
| Weighted residual factors for all reflections included in the refinement | 0.0645 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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 |
1569021.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. |
1569021.cif |
| 282997 | 2023-05-05 | cif/ Adding structures of 1569019, 1569020, 1569021, 1569022, 1569023, 1569024, 1569025, 1569026, 1569027, 1569028 via cif-deposit CGI script. |
1569021.cif |
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Users of the data should acknowledge the original authors of the
structural data.