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Information card for entry 1517955
Preview
| Coordinates | 1517955.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C10 H10 N8 O7 |
|---|---|
| Calculated formula | C10 H10 N8 O7 |
| SMILES | [O-]C(=O)c1cc(cc(c1O)N(=O)=O)N(=O)=O.n1c(nc([nH+]c1N)N)N |
| Title of publication | Structure, Physicochemical Properties, and Density Functional Theory Calculation of High-Energy-Density Materials Constructed with Intermolecular Interaction: Nitro Group Charge Determines Sensitivity |
| Authors of publication | Liu, Xiangyu; Su, Zhiyong; Ji, Wenxin; Chen, Sanping; Wei, Qing; Xie, Gang; Yang, Xuwu; Gao, Shengli |
| Journal of publication | The Journal of Physical Chemistry C |
| Year of publication | 2014 |
| Pages of publication | 141007164223007 |
| a | 10.0162 ± 0.0017 Å |
| b | 14.452 ± 0.003 Å |
| c | 19.359 ± 0.003 Å |
| α | 90° |
| β | 97.485 ± 0.003° |
| γ | 90° |
| Cell volume | 2778.4 ± 0.9 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.118 |
| Residual factor for significantly intense reflections | 0.0543 |
| Weighted residual factors for significantly intense reflections | 0.1132 |
| Weighted residual factors for all reflections included in the refinement | 0.1387 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1517955.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1517955.cif |
| 125104 | 2014-10-08 | cif/ Adding structures of 1517955 via cif-deposit CGI script. |
1517955.cif |
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Users of the data should acknowledge the original authors of the
structural data.