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Information card for entry 4512986
Preview
| Coordinates | 4512986.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | C-propylpyrogallol[4]arene with acridine |
|---|---|
| Formula | C62 H81 N O15 |
| Calculated formula | C62 H81 N O15 |
| SMILES | Oc1c2cc(C(c3cc(C(c4c(O)c(O)c(O)c(C(c5cc(c(O)c(O)c5O)C2CCC)CCC)c4)CCC)c(O)c(O)c3O)CCC)c(O)c1O.OC(C)C.n1c2ccccc2cc2c1cccc2.OC(C)C.OC(C)C |
| Title of publication | Investigating Properties and Trends of Cocrystals Composed of Pyrogallol[4]arenes and Anthracene-Based Fluorescent Probes |
| Authors of publication | Pfeiffer, Constance R.; Atwood, Stuart G.; Samadello, Luca; Atwood, Jerry L. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 6 |
| Pages of publication | 2958 |
| a | 12.5557 ± 0.0009 Å |
| b | 15.1406 ± 0.0011 Å |
| c | 16.5885 ± 0.0012 Å |
| α | 75.979 ± 0.001° |
| β | 73.215 ± 0.001° |
| γ | 89.712 ± 0.001° |
| Cell volume | 2922 ± 0.4 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 | 0.0844 |
| Residual factor for significantly intense reflections | 0.0581 |
| Weighted residual factors for significantly intense reflections | 0.1482 |
| Weighted residual factors for all reflections included in the refinement | 0.1652 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 138057 (current) | 2015-06-05 | cif/ Updating files of 4512982, 4512983, 4512984, 4512985, 4512986, 4512987, 4512988, 4512989, 4512990, 4512991, 4512992, 4512993, 4512994, 4512995, 4512996, 4512997, 4512998 Original log message: Adding full bibliography for 4512982--4512998.cif. |
4512986.cif |
| 136702 | 2015-05-18 | cif/ Adding structures of 4512982, 4512983, 4512984, 4512985, 4512986, 4512987, 4512988, 4512989, 4512990, 4512991, 4512992, 4512993, 4512994, 4512995, 4512996, 4512997, 4512998 via cif-deposit CGI script. |
4512986.cif |
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Users of the data should acknowledge the original authors of the
structural data.