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Information card for entry 7207735
Preview
| Coordinates | 7207735.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 2,4,6,8,10,12-hexanitrohexaazisowurtzitane: |
|---|---|
| Formula | C24 H60 N21 O15 P3 |
| Calculated formula | C24 H60 N21 O15 P3 |
| SMILES | P(=O)(N(C)C)(N(C)C)N(C)C.P(=O)(N(C)C)(N(C)C)N(C)C.P(=O)(N(C)C)(N(C)C)N(C)C.O=N(=O)N1[C@@H]2N(N(=O)=O)C3N([C@@H]2N(N(=O)=O)[C@H]2[C@@H]1N(C3N2N(=O)=O)N(=O)=O)N(=O)=O |
| 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 | 18.893 ± 0.0003 Å |
| b | 12.07295 ± 0.00013 Å |
| c | 21.8241 ± 0.0004 Å |
| α | 90° |
| β | 114.977 ± 0.002° |
| γ | 90° |
| Cell volume | 4512.4 ± 0.14 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.0535 |
| Residual factor for significantly intense reflections | 0.0456 |
| Weighted residual factors for all reflections | 0.137 |
| Weighted residual factors for significantly intense reflections | 0.1329 |
| Weighted residual factors for all reflections included in the refinement | 0.137 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0187 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180408 (current) | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/77. |
7207735.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7207735.cif |
| 55908 | 2012-05-08 | cif/ Adding structures of 7207732, 7207733, 7207734, 7207735 via cif-deposit CGI script. |
7207735.cif |
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Users of the data should acknowledge the original authors of the
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