Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2242316
Preview
| Coordinates | 2242316.cif |
|---|---|
| Structure factors | 2242316.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1,3,5-Trinitrobenzene–1-naphthoic acid–2-amino-5-nitropyridine (1/1/1) |
|---|---|
| Formula | C22 H16 N6 O10 |
| Calculated formula | C22 H16 N6 O10 |
| SMILES | c1(cc(cc(c1)N(=O)=O)N(=O)=O)N(=O)=O.c1(cccc2ccccc12)C(=O)O.c1(ccc(cn1)N(=O)=O)N |
| Title of publication | Binary and ternary charge-transfer complexes using 1,3,5-trinitrobenzene |
| Authors of publication | Hill, Tania; Levendis, Demetrius C.; Lemmerer, Andreas |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 2 |
| Pages of publication | 113 - 118 |
| a | 7.5365 ± 0.0015 Å |
| b | 7.9003 ± 0.0016 Å |
| c | 19.153 ± 0.004 Å |
| α | 97.58 ± 0.007° |
| β | 94.667 ± 0.006° |
| γ | 99.547 ± 0.007° |
| Cell volume | 1108.5 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 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 | 0.0837 |
| Residual factor for significantly intense reflections | 0.072 |
| Weighted residual factors for significantly intense reflections | 0.1633 |
| Weighted residual factors for all reflections included in the refinement | 0.168 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.221 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242316.cif 2242316.hkl |
| 205166 | 2018-01-13 | cif/ hkl/ Adding structures of 2242313, 2242314, 2242315, 2242316 via cif-deposit CGI script. |
2242316.cif 2242316.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.