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Information card for entry 1553547
Preview
| Coordinates | 1553547.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H12 Br2 |
|---|---|
| Calculated formula | C18 H12 Br2 |
| SMILES | Brc1ccc2c(c1)C(=C1C2=C(C)c2c1ccc(Br)c2)C |
| Title of publication | Donor- and acceptor-functionalized dibenzo[a,e]pentalenes: modulation of the electronic band gap |
| Authors of publication | Wilbuer, J.; Grenz, D. C.; Schnakenburg, G.; Esser, B. |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2017 |
| Journal volume | 4 |
| Journal issue | 5 |
| Pages of publication | 658 |
| a | 5.3248 ± 0.0004 Å |
| b | 17.2473 ± 0.001 Å |
| c | 7.6729 ± 0.0006 Å |
| α | 90° |
| β | 96.167 ± 0.006° |
| γ | 90° |
| Cell volume | 700.59 ± 0.09 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0461 |
| Residual factor for significantly intense reflections | 0.0231 |
| Weighted residual factors for significantly intense reflections | 0.0494 |
| Weighted residual factors for all reflections included in the refinement | 0.0525 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.84 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 235123 (current) | 2019-11-23 | cif/ Adding structures of 1553547, 1553548, 1553549, 1553550, 1553551, 1553552 via cif-deposit CGI script. |
1553547.cif |
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Users of the data should acknowledge the original authors of the
structural data.