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Information card for entry 7210424
Preview
| Coordinates | 7210424.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C46 H30 N2 O5 |
|---|---|
| Calculated formula | C46 H30 N2 O5 |
| SMILES | O=C1OC2(c3c1cccc3)c1ccc(O)cc1Oc1cc(O)ccc21.n1c2ccccc2cc2ccccc12.n1c2ccccc2cc2ccccc12 |
| Title of publication | Advantages of mechanochemical cocrystallisation in the solid-state chemistry of pigments: colour-tuned fluorescein cocrystals |
| Authors of publication | Bučar, Dejan-Krešimir; Filip, Stefan; Arhangelskis, Mihails; Lloyd, Gareth O.; Jones, William |
| Journal of publication | CrystEngComm |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 32 |
| Pages of publication | 6289 |
| a | 8.6428 ± 0.0003 Å |
| b | 19.627 ± 0.0007 Å |
| c | 20.9268 ± 0.0009 Å |
| α | 90° |
| β | 98.748 ± 0.004° |
| γ | 90° |
| Cell volume | 3508.6 ± 0.2 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0573 |
| Residual factor for significantly intense reflections | 0.0426 |
| Weighted residual factors for significantly intense reflections | 0.1066 |
| Weighted residual factors for all reflections included in the refinement | 0.1176 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7210424.cif |
| 180435 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/04. |
7210424.cif |
| 87621 | 2013-08-27 | cif/ Adding structures of 7210421, 7210422, 7210423, 7210424, 7210425, 7210426 via cif-deposit CGI script. |
7210424.cif |
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Users of the data should acknowledge the original authors of the
structural data.