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Information card for entry 2242314
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| Coordinates | 2242314.cif |
|---|---|
| Structure factors | 2242314.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 1,3,5-Trinitrobenzene‒9-bromoanthracene (1/1) |
|---|---|
| Formula | C20 H12 Br N3 O6 |
| Calculated formula | C20 H12 Br N3 O6 |
| SMILES | c1(cc(cc(c1)N(=O)=O)N(=O)=O)N(=O)=O.c1(c2ccccc2cc2ccccc12)Br |
| 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 | 7.0928 ± 0.0002 Å |
| b | 9.7701 ± 0.0003 Å |
| c | 27.0563 ± 0.0007 Å |
| α | 90° |
| β | 100.674 ± 0.001° |
| γ | 90° |
| Cell volume | 1842.49 ± 0.09 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0499 |
| Residual factor for significantly intense reflections | 0.0397 |
| Weighted residual factors for significantly intense reflections | 0.0913 |
| Weighted residual factors for all reflections included in the refinement | 0.0955 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| 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. |
2242314.cif 2242314.hkl |
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Users of the data should acknowledge the original authors of the
structural data.