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Information card for entry 4031769
Preview
| Coordinates | 4031769.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C44 H36 N2 O4 |
|---|---|
| Calculated formula | C44 H36 N2 O4 |
| SMILES | c1(cc2c3c(c1)ccc1cc(cc(cc2)c31)N(c1ccc(OC)cc1)c1ccc(OC)cc1)N(c1ccc(OC)cc1)c1ccc(OC)cc1 |
| Title of publication | Isolation and Characterization of Persistent Radical Cation and Dication of 2,7-Bis(dianisylamino)pyrene. |
| Authors of publication | Kurata, Ryohei; Tanaka, Kazuyoshi; Ito, Akihiro |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2016 |
| Journal volume | 81 |
| Journal issue | 1 |
| Pages of publication | 137 - 145 |
| a | 10.5157 ± 0.0007 Å |
| b | 10.6941 ± 0.0007 Å |
| c | 15.312 ± 0.001 Å |
| α | 90° |
| β | 106.942 ± 0.004° |
| γ | 90° |
| Cell volume | 1647.19 ± 0.19 Å3 |
| Cell temperature | 93 K |
| Ambient diffraction temperature | 293 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 | 0.0496 |
| Residual factor for significantly intense reflections | 0.0356 |
| Weighted residual factors for significantly intense reflections | 0.1094 |
| Weighted residual factors for all reflections included in the refinement | 0.1203 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.917 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4031769.cif |
| 175800 | 2016-02-04 | cif/ Updating files of 4031768, 4031769, 4031770 Original log message: Adding full bibliography for 4031768--4031770.cif. |
4031769.cif |
| 171700 | 2015-12-23 | cif/ Adding structures of 4031769 via cif-deposit CGI script. |
4031769.cif |
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Users of the data should acknowledge the original authors of the
structural data.