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Information card for entry 2242313
Preview
| Coordinates | 2242313.cif |
|---|---|
| Structure factors | 2242313.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 1,3,5-Trinitrobenzene‒1-(naphthalen-2-yl)ethan-1-one (1/1) |
|---|---|
| Formula | C18 H13 N3 O7 |
| Calculated formula | C18 H13 N3 O7 |
| SMILES | c1(cc(cc(c1)N(=O)=O)N(=O)=O)N(=O)=O.c1c(cc2ccccc2c1)C(=O)C |
| 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 | 16.6728 ± 0.001 Å |
| b | 6.8197 ± 0.0003 Å |
| c | 15.4419 ± 0.0007 Å |
| α | 90° |
| β | 102.217 ± 0.003° |
| γ | 90° |
| Cell volume | 1716.03 ± 0.15 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1026 |
| Residual factor for significantly intense reflections | 0.0533 |
| Weighted residual factors for significantly intense reflections | 0.126 |
| Weighted residual factors for all reflections included in the refinement | 0.1523 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
| 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. |
2242313.cif 2242313.hkl |
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Users of the data should acknowledge the original authors of the
structural data.