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Information card for entry 8104881
Preview
| Coordinates | 8104881.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | dipentaerthritol hexanitrate |
|---|---|
| Formula | C10 H16 N6 O19 |
| Calculated formula | C10 H16 N6 O19 |
| SMILES | C(C(CON(=O)=O)(CON(=O)=O)COCC(CON(=O)=O)(CON(=O)=O)CON(=O)=O)ON(=O)=O |
| Title of publication | The crystal structure of dipentaerthritol hexanitrate, C10H16N6O19 |
| Authors of publication | Zheng, Yue; Lizhen, Chen; Hui, Chao; Chenglong, Wei; Zhihua, Li; Duanlin, Cao |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2021 |
| Journal volume | 236 |
| Journal issue | 1 |
| Pages of publication | 55 - 56 |
| a | 29.98 ± 0.007 Å |
| b | 8.4695 ± 0.0017 Å |
| c | 20.719 ± 0.004 Å |
| α | 90° |
| β | 128.124 ± 0.007° |
| γ | 90° |
| Cell volume | 4138.6 ± 1.6 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1176 |
| Residual factor for significantly intense reflections | 0.0587 |
| Weighted residual factors for significantly intense reflections | 0.0587 |
| Weighted residual factors for all reflections included in the refinement | 0.1683 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 273996 (current) | 2022-03-25 | cif/ Adding structures of 8104881 via cif-deposit CGI script. |
8104881.cif |
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Users of the data should acknowledge the original authors of the
structural data.