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Information card for entry 7207733
Preview
| Coordinates | 7207733.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 2,4,6,8,10,12-hexanitrohexaazaisowurtzitane: 1,4-dioxane (1:4) Co-crystal |
|---|---|
| Formula | C10 H17 N6 O9.5 |
| Calculated formula | C10 H17 N6 O9.5 |
| Title of publication | Crystal engineering of energetic materials: Co-crystals of CL-20 |
| Authors of publication | Millar, David I. A.; Maynard-Casely, Helen E.; Allan, David R.; Cumming, Adam S.; Lennie, Alistair R.; Mackay, Alexandra J.; Oswald, Iain D. H.; Tang, Chiu C.; Pulham, Colin R. |
| Journal of publication | CrystEngComm |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 10 |
| Pages of publication | 3742 |
| a | 10.3061 ± 0.0003 Å |
| b | 10.7691 ± 0.0003 Å |
| c | 14.5298 ± 0.0004 Å |
| α | 73.897 ± 0.002° |
| β | 89.527 ± 0.002° |
| γ | 85.057 ± 0.002° |
| Cell volume | 1543.38 ± 0.08 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 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 all reflections | 0.0738 |
| Residual factor for significantly intense reflections | 0.071 |
| Weighted residual factors for all reflections | 0.1526 |
| Weighted residual factors for significantly intense reflections | 0.1482 |
| Weighted residual factors for all reflections included in the refinement | 0.1526 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9917 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176453 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7207733.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7207733.cif |
| 55908 | 2012-05-08 | cif/ Adding structures of 7207732, 7207733, 7207734, 7207735 via cif-deposit CGI script. |
7207733.cif |
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Users of the data should acknowledge the original authors of the
structural data.