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Information card for entry 7220287
Preview
| Coordinates | 7220287.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | tetraarylpyrene |
|---|---|
| Chemical name | tetraarylpyrene |
| Formula | C48 H42 O4 |
| Calculated formula | C48 H42 O4 |
| SMILES | COCc1ccc(c2cc(c3ccc(COC)cc3)c3c4c2ccc2c4c(c(c4ccc(COC)cc4)cc2c2ccc(COC)cc2)cc3)cc1 |
| Title of publication | Isomorphous three-component crystals (pseudopolymorphs of binary cocrystals) based on lattice inclusion of guests with a sterically-rigidified tetraarylpyrene host |
| Authors of publication | Moorthy, Jarugu Narasimha; Natarajan, Palani; Krishna, Manchugondanahalli S.; Nagarajaiah, Honnappa; Venugopalan, Paloth |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 28 |
| Pages of publication | 5307 |
| a | 8.126 ± 0.002 Å |
| b | 8.979 ± 0.003 Å |
| c | 14.064 ± 0.004 Å |
| α | 71.815 ± 0.007° |
| β | 75.414 ± 0.007° |
| γ | 66.78 ± 0.007° |
| Cell volume | 886.1 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0664 |
| Residual factor for significantly intense reflections | 0.0486 |
| Weighted residual factors for significantly intense reflections | 0.1252 |
| Weighted residual factors for all reflections included in the refinement | 0.1339 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| 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. |
7220287.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. |
7220287.cif |
| 143446 | 2015-07-11 | cif/ Updating files of 7220283, 7220284, 7220285, 7220286, 7220287 Original log message: Adding full bibliography for 7220283--7220287.cif. |
7220287.cif |
| 135817 | 2015-05-09 | cif/ Adding structures of 7220283, 7220284, 7220285, 7220286, 7220287 via cif-deposit CGI script. |
7220287.cif |
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Users of the data should acknowledge the original authors of the
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