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Information card for entry 1545776
Preview
| Coordinates | 1545776.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C64 H82 |
|---|---|
| Calculated formula | C64 H82 |
| SMILES | c1(ccc2ccc3c(cc(c4ccc1c2c34)c1c2ccc3c(ccc4ccc(c(c1)CCCCCCCC)c2c34)CCCCCCCC)CCCCCCCC)CCCCCCCC |
| Title of publication | Nodal Arrangement of HOMO Controls the Turning On/Off the Electronic Coupling in Isomeric Polypyrene Wires |
| Authors of publication | Ivanov, Maxim V.; Thakur, Khushabu; Boddeda, Anitha; Wang, Denan; Rathore, Rajendra |
| Journal of publication | The Journal of Physical Chemistry C |
| Year of publication | 2017 |
| Journal volume | 121 |
| Journal issue | 17 |
| Pages of publication | 9202 |
| a | 16.3409 ± 0.0006 Å |
| b | 9.0662 ± 0.0003 Å |
| c | 35.1804 ± 0.0013 Å |
| α | 90° |
| β | 101.985 ± 0.004° |
| γ | 90° |
| Cell volume | 5098.4 ± 0.3 Å3 |
| Cell temperature | 99.9 ± 0.2 K |
| Ambient diffraction temperature | 99.9 ± 0.2 K |
| Number of distinct elements | 2 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.0832 |
| Residual factor for significantly intense reflections | 0.0542 |
| Weighted residual factors for significantly intense reflections | 0.153 |
| Weighted residual factors for all reflections included in the refinement | 0.1822 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1545776.cif |
| 196159 | 2017-05-05 | cif/ Updating files of 1545776 Original log message: Adding full bibliography for 1545776.cif. |
1545776.cif |
| 195634 | 2017-04-21 | cif/ Adding structures of 1545776 via cif-deposit CGI script. |
1545776.cif |
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Users of the data should acknowledge the original authors of the
structural data.