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Information card for entry 4002848
Preview
| Coordinates | 4002848.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C144 H106 N2 O4 |
|---|---|
| Calculated formula | C144 H106 N2 O4 |
| SMILES | C1(=O)c2c3c4c(ccc3C(=O)N1c1c(cc(cc1c1ccc(cc1)C(c1ccccc1)(c1ccccc1)c1ccccc1)CCCC)c1ccc(cc1)C(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc3C(=O)N(C(=O)c5ccc(c4cc2)c1c35)c1c(cc(cc1c1ccc(cc1)C(c1ccccc1)(c1ccccc1)c1ccccc1)CCCC)c1ccc(cc1)C(c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Highly Fluorescent Molecularly Insulated Perylene Diimides: Effect of Concentration on Photophysical Properties |
| Authors of publication | Zhang, Bolong; Soleimaninejad, Hamid; Jones, David J.; White, Jonathan M.; Ghiggino, Kenneth P.; Smith, Trevor A.; Wong, Wallace W. H. |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2017 |
| Journal volume | 29 |
| Journal issue | 19 |
| Pages of publication | 8395 |
| a | 9.5089 ± 0.0006 Å |
| b | 16.5114 ± 0.001 Å |
| c | 18.4177 ± 0.0011 Å |
| α | 96.813 ± 0.005° |
| β | 99.765 ± 0.005° |
| γ | 93.246 ± 0.005° |
| Cell volume | 2820.9 ± 0.3 Å3 |
| Cell temperature | 130 ± 0.1 K |
| Ambient diffraction temperature | 130 ± 0.1 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 | 0.0928 |
| Residual factor for significantly intense reflections | 0.0708 |
| Weighted residual factors for significantly intense reflections | 0.1955 |
| Weighted residual factors for all reflections included in the refinement | 0.2168 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| 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 |
|---|---|---|---|
| 301811 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/00/ Each referenced PubChem compound corresponds to the full crystal structure. |
4002848.cif |
| 202664 | 2017-11-07 | cif/ Updating files of 4002848, 4002849 Original log message: Adding full bibliography for 4002848--4002849.cif. |
4002848.cif |
| 201026 | 2017-09-20 | cif/ Adding structures of 4002848 via cif-deposit CGI script. |
4002848.cif |
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