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Information card for entry 1553552
Preview
| Coordinates | 1553552.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | jm245.3b |
|---|---|
| Formula | C50 H38 |
| Calculated formula | C50 H38 |
| 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 | 10.8252 ± 0.0008 Å |
| b | 13.5794 ± 0.001 Å |
| c | 14.2122 ± 0.001 Å |
| α | 114.377 ± 0.004° |
| β | 91.316 ± 0.005° |
| γ | 95.604 ± 0.004° |
| Cell volume | 1889.2 ± 0.2 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 2 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1377 |
| Residual factor for significantly intense reflections | 0.1086 |
| Weighted residual factors for significantly intense reflections | 0.259 |
| Weighted residual factors for all reflections included in the refinement | 0.2735 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
1553552.cif |
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Users of the data should acknowledge the original authors of the
structural data.