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Information card for entry 7220511
Preview
| Coordinates | 7220511.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | C-methyl-pryogallol[4]arene with rhodamine B |
|---|---|
| Formula | C65 H82 N2 O20 |
| Calculated formula | C65 H82 N2 O20 |
| SMILES | Oc1c(O)c(O)c2cc1C(c1cc(C(c3cc(c(O)c(O)c3O)C(c3c(O)c(O)c(O)c(c3)C2C)C)C)c(O)c(O)c1O)C.O1c2c([C+](c3c1cc(N(CC)CC)cc3)c1c(C(=O)[O-])cccc1)ccc(c2)N(CC)CC.OC.OC.OC.OC.OC |
| Title of publication | Establishing trends based on solvent system changes in cocrystals containing pyrogallol[4]arenes and fluorescent probes rhodamine B and pyronin Y |
| Authors of publication | Pfeiffer, Constance R.; Fowler, Drew A.; Atwood, Jerry L. |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 24 |
| Pages of publication | 4475 |
| a | 12.499 ± 0.003 Å |
| b | 15.4 ± 0.004 Å |
| c | 17.164 ± 0.004 Å |
| α | 79.589 ± 0.003° |
| β | 74.873 ± 0.003° |
| γ | 81.892 ± 0.003° |
| Cell volume | 3121.4 ± 1.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0938 |
| Residual factor for significantly intense reflections | 0.0519 |
| Weighted residual factors for significantly intense reflections | 0.1128 |
| Weighted residual factors for all reflections included in the refinement | 0.1326 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| 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. |
7220511.cif |
| 143408 | 2015-07-10 | cif/ Updating files of 7220511, 7220512, 7220513, 7220514, 7220515, 7220516, 7220517, 7220518 Original log message: Adding full bibliography for 7220511--7220518.cif. |
7220511.cif |
| 137080 | 2015-05-21 | cif/ Adding structures of 7220511, 7220512, 7220513, 7220514, 7220515, 7220516, 7220517, 7220518 via cif-deposit CGI script. |
7220511.cif |
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Users of the data should acknowledge the original authors of the
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