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Information card for entry 2206835
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| Coordinates | 2206835.cif |
|---|---|
| Structure factors | 2206835.hkl |
| Original IUCr paper | HTML |
| Common name | Tetranitrodibenzo-18-crown-6 |
|---|---|
| Chemical name | 2,3,11,12-[4',4'',5',5''-Tetranitro]dibenzo- 1,4,7,10,13,16-hexaoxacyclooctadeca-2,11-diene |
| Formula | C22 H25 N5 O15 |
| Calculated formula | C22 H25 N5 O15 |
| SMILES | O=N(c1c(N(=O)=O)cc2c(OCCOCCOc3cc(N(=O)=O)c(N(=O)=O)cc3OCCOCCO2)c1)=O.N#CC.O |
| Title of publication | 4',4'',5',5''-Tetranitro-2,3:11,12-dibenzo- 1,4,7,10,13,16-hexaoxacyclooctadeca-2,11-diene acetonitrile solvate monohydrate |
| Authors of publication | Belousoff, Matthew J.; Langford, Steven J.; Latter, Melissa J.; Lau, Vei L. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2005 |
| Journal volume | 61 |
| Journal issue | 10 |
| Pages of publication | o3283 - o3284 |
| a | 10.766 ± 0.002 Å |
| b | 11.648 ± 0.002 Å |
| c | 11.813 ± 0.002 Å |
| α | 69.89 ± 0.03° |
| β | 74.07 ± 0.03° |
| γ | 75.84 ± 0.03° |
| Cell volume | 1319 ± 0.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for significantly intense reflections | 0.0499 |
| Weighted residual factors for all reflections included in the refinement | 0.1185 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
Version history
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Users of the data should acknowledge the original authors of the
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