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Information card for entry 4512993
Preview
| Coordinates | 4512993.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | C-ethylpyrogallol[4]arene with anthraldehyde |
|---|---|
| Formula | C53 H53 N O13 |
| Calculated formula | C53 H53 N O13 |
| SMILES | Oc1c(O)c(O)c2cc1C(c1cc(c(O)c(O)c1O)C(c1cc(C(c3cc(C2CC)c(O)c(O)c3O)CC)c(O)c(O)c1O)CC)CC.O=Cc1c2c(cc3c1cccc3)cccc2.C(#N)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 | 12.3446 ± 0.0009 Å |
| b | 12.3566 ± 0.0009 Å |
| c | 17.4655 ± 0.0012 Å |
| α | 88.6 ± 0.001° |
| β | 72.767 ± 0.001° |
| γ | 60.859 ± 0.001° |
| Cell volume | 2199.4 ± 0.3 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 | 0.0495 |
| Residual factor for significantly intense reflections | 0.0411 |
| Weighted residual factors for significantly intense reflections | 0.1119 |
| Weighted residual factors for all reflections included in the refinement | 0.1217 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4512993.cif |
| 138057 | 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. |
4512993.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. |
4512993.cif |
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Users of the data should acknowledge the original authors of the
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