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Information card for entry 4036731
Preview
| Coordinates | 4036731.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C55 H49 Cl2 I |
|---|---|
| Calculated formula | C55 H49 Cl2 I |
| Title of publication | Diindenopyrenes: Extended 1,6- and 1,8-Pyrenoquinodimethanes with Singlet Diradical Characters. |
| Authors of publication | Hibi, Daijiro; Kitabayashi, Kenichi; Fujita, Kazuya; Takeda, Takashi; Tobe, Yoshito |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2016 |
| Journal volume | 81 |
| Journal issue | 9 |
| Pages of publication | 3735 - 3743 |
| a | 16.0224 ± 0.0012 Å |
| b | 16.2752 ± 0.0014 Å |
| c | 18.4727 ± 0.0016 Å |
| α | 78.849 ± 0.003° |
| β | 77.882 ± 0.002° |
| γ | 64.901 ± 0.002° |
| Cell volume | 4235.3 ± 0.6 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 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 | 0.1601 |
| Residual factor for significantly intense reflections | 0.0816 |
| Weighted residual factors for significantly intense reflections | 0.1682 |
| Weighted residual factors for all reflections included in the refinement | 0.2217 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 235141 (current) | 2019-11-23 | cif/ Adding structures of 4036731 via cif-deposit CGI script. |
4036731.cif |
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Users of the data should acknowledge the original authors of the
structural data.