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Information card for entry 7224742
Preview
| Coordinates | 7224742.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | PITE1 |
|---|---|
| Chemical name | PITE1 |
| Formula | C51 H52 N2 |
| Calculated formula | C51 H52 N2 |
| SMILES | n12c(c(c3c2cccc3)/C=N/c2ccc(C(=C(c3ccccc3)c3ccccc3)c3ccccc3)cc2)c(c(c(c1CCC)CCC)CCC)CCC |
| Title of publication | C–C coupling over Schiff base condensation: a rational design strategy for a strongly fluorescent molecular material |
| Authors of publication | Sk, Bahadur; Patra, Abhijit |
| Journal of publication | CrystEngComm |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 23 |
| Pages of publication | 4290 |
| a | 9.1338 ± 0.0002 Å |
| b | 13.6605 ± 0.0002 Å |
| c | 16.0445 ± 0.0003 Å |
| α | 90.823 ± 0.001° |
| β | 91.397 ± 0.001° |
| γ | 101.432 ± 0.001° |
| Cell volume | 1961.23 ± 0.06 Å3 |
| Cell temperature | 140 ± 2 K |
| Ambient diffraction temperature | 140 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1221 |
| Residual factor for significantly intense reflections | 0.0577 |
| Weighted residual factors for significantly intense reflections | 0.1193 |
| Weighted residual factors for all reflections included in the refinement | 0.148 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7224742.cif |
| 185289 | 2016-08-07 | cif/ Updating files of 7224741, 7224742 Original log message: Adding full bibliography for 7224741--7224742.cif. |
7224742.cif |
| 180601 | 2016-03-30 | cif/ Adding structures of 7224741, 7224742 via cif-deposit CGI script. |
7224742.cif |
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Users of the data should acknowledge the original authors of the
structural data.