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Information card for entry 8106918
Preview
| Coordinates | 8106918.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C6 H6.66 N12 O12.33 |
|---|---|
| Calculated formula | C6 H6.6666 N12 O12.3333 |
| Title of publication | Crystal structure of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazatetracyclo[5·5·0·05·9·03·11]dodecane 1/3 hydrate, C6H8N12O13 |
| Authors of publication | Yu, Yuehai; Jin, Shaohua; Zhu, Jiaping; Li, Lijie; Chen, Shusen; Shu, Qinghai |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2016 |
| Journal volume | 231 |
| Journal issue | 2 |
| Pages of publication | 491 - 492 |
| a | 9.5358 ± 0.0012 Å |
| b | 13.2415 ± 0.0016 Å |
| c | 23.621 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2982.6 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0466 |
| Residual factor for significantly intense reflections | 0.0374 |
| Weighted residual factors for significantly intense reflections | 0.0922 |
| Weighted residual factors for all reflections included in the refinement | 0.0988 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 281810 (current) | 2023-03-10 | cif/ Adding structures of 8106918 via cif-deposit CGI script. |
8106918.cif |
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Users of the data should acknowledge the original authors of the
structural data.