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Information card for entry 2242315
Preview
| Coordinates | 2242315.cif |
|---|---|
| Structure factors | 2242315.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 1,3,5-Trinitrobenzene‒2-{(<i>E</i>)-[4-(dimethylamino)phenyl]diazenyl}benzoic acid (1/1) |
|---|---|
| Formula | C21 H18 N6 O8 |
| Calculated formula | C21 H18 N6 O8 |
| SMILES | c1(cc(cc(c1)N(=O)=O)N(=O)=O)N(=O)=O.c1(ccc(cc1)N(C)C)/N=N/c1ccccc1C(=O)O |
| 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 | 8.55 ± 0.003 Å |
| b | 10.437 ± 0.003 Å |
| c | 13.072 ± 0.005 Å |
| α | 110.689 ± 0.01° |
| β | 103.51 ± 0.012° |
| γ | 90.73 ± 0.012° |
| Cell volume | 1055.2 ± 0.6 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 | 0.1242 |
| Residual factor for significantly intense reflections | 0.0776 |
| Weighted residual factors for significantly intense reflections | 0.211 |
| Weighted residual factors for all reflections included in the refinement | 0.2487 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 205166 (current) | 2018-01-13 | cif/ hkl/ Adding structures of 2242313, 2242314, 2242315, 2242316 via cif-deposit CGI script. |
2242315.cif 2242315.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.