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Information card for entry 4123765
Preview
| Coordinates | 4123765.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C44 H34 N2 O6 |
|---|---|
| Calculated formula | C44 H34 N2 O6 |
| SMILES | C(CCN1C(=O)c2ccc3c4c5c(ccc6C(=O)N(CCCC)C(=O)c(c56)cc4Oc4ccccc4)c4c3c2c(C1=O)cc4Oc1ccccc1)C |
| Title of publication | Effect of Molecular Stacking on Exciton Diffusion in Crystalline Organic Semiconductors. |
| Authors of publication | Pinto, Rui M.; Maçôas, Ermelinda M S; Neves, Ana I. S.; Raja, Sebastian; Baleizão, Carlos; Santos, Isabel C.; Alves, Helena |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 22 |
| Pages of publication | 7104 - 7110 |
| a | 4.7459 ± 0.0005 Å |
| b | 12.7204 ± 0.0015 Å |
| c | 13.5624 ± 0.0015 Å |
| α | 77.046 ± 0.002° |
| β | 86.923 ± 0.004° |
| γ | 89.175 ± 0.004° |
| Cell volume | 796.77 ± 0.15 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 | 0.113 |
| Residual factor for significantly intense reflections | 0.0572 |
| Weighted residual factors for significantly intense reflections | 0.1242 |
| Weighted residual factors for all reflections included in the refinement | 0.1423 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.929 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4123765.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4123765.cif |
| 140106 | 2015-07-05 | cif/ Updating files of 4123765, 4123766, 4123767 Original log message: Adding full bibliography for 4123765--4123767.cif. |
4123765.cif |
| 137730 | 2015-06-04 | cif/ Adding structures of 4123765 via cif-deposit CGI script. |
4123765.cif |
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