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Information card for entry 4512982
Preview
| Coordinates | 4512982.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | C-propyl-pyrogallol[4]arene with anthracene |
|---|---|
| Formula | C58 H64 N2 O12 |
| Calculated formula | C58 H64 N2 O12 |
| SMILES | Oc1c2cc(C(c3c(O)c(O)c(O)c(C(c4cc(C(c5cc(c(O)c(O)c5O)C2CCC)CCC)c(O)c(O)c4O)CCC)c3)CCC)c(O)c1O.c12cc3c(cc1cccc2)cccc3.N#CC.N#CC |
| 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 | 12.367 ± 0.003 Å |
| b | 12.398 ± 0.003 Å |
| c | 19.467 ± 0.005 Å |
| α | 73.74 ± 0.003° |
| β | 85.023 ± 0.003° |
| γ | 60.828 ± 0.003° |
| Cell volume | 2497.6 ± 1.1 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 | 0.0881 |
| Residual factor for significantly intense reflections | 0.0534 |
| Weighted residual factors for significantly intense reflections | 0.13 |
| Weighted residual factors for all reflections included in the refinement | 0.1476 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| 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. |
4512982.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. |
4512982.cif |
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Users of the data should acknowledge the original authors of the
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