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Information card for entry 7224741
Preview
| Coordinates | 7224741.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | PITE2 |
|---|---|
| Chemical name | PITE2 |
| Formula | C51 H51 N O |
| Calculated formula | C51 H51 N O |
| SMILES | n12c3ccc(c4ccc(cc4)C(=C(c4ccccc4)c4ccccc4)c4ccccc4)cc3c(c2c(c(c(c1CCC)CCC)CCC)CCC)C=O |
| 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 | 10.4929 ± 0.0013 Å |
| b | 11.1254 ± 0.0012 Å |
| c | 16.981 ± 0.002 Å |
| α | 90.561 ± 0.006° |
| β | 96.469 ± 0.007° |
| γ | 99.986 ± 0.006° |
| Cell volume | 1939 ± 0.4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.1148 |
| Residual factor for significantly intense reflections | 0.058 |
| Weighted residual factors for significantly intense reflections | 0.1505 |
| Weighted residual factors for all reflections included in the refinement | 0.182 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| 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. |
7224741.cif |
| 185289 | 2016-08-07 | cif/ Updating files of 7224741, 7224742 Original log message: Adding full bibliography for 7224741--7224742.cif. |
7224741.cif |
| 180601 | 2016-03-30 | cif/ Adding structures of 7224741, 7224742 via cif-deposit CGI script. |
7224741.cif |
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Users of the data should acknowledge the original authors of the
structural data.