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Information card for entry 4086529
Preview
| Coordinates | 4086529.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | tris(4-[4-methyl-2,2'-bipyridyl]methyl)cyclotriguaiacylene ether clathrate |
|---|---|
| Formula | C64 H64 N6 O7 |
| Calculated formula | C64 H64 N6 O7 |
| SMILES | O(c1cc2Cc3c(cc(OC)c(OCc4ccnc(c4)c4nccc(c4)C)c3)Cc3c(Cc2cc1OCc1ccnc(c1)c1nccc(c1)C)cc(OC)c(OCc1ccnc(c1)c1nccc(c1)C)c3)C.O(CC)CC |
| Title of publication | Tris(rheniumfac-tricarbonyl) Polypyridine Functionalized Cyclotriguaiacylene Ligands with Rich and Varied Emission |
| Authors of publication | Thorp-Greenwood, Flora L.; Pritchard, Victoria E.; Coogan, Michael P.; Hardie, Michaele J. |
| Journal of publication | Organometallics |
| Year of publication | 2016 |
| Journal volume | 35 |
| Journal issue | 11 |
| Pages of publication | 1632 |
| a | 9.308 ± 0.002 Å |
| b | 34.568 ± 0.01 Å |
| c | 33.811 ± 0.009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 10879 ± 5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b n a |
| Hall space group symbol | -P 2ac 2b |
| Residual factor for all reflections | 0.2134 |
| Residual factor for significantly intense reflections | 0.1251 |
| Weighted residual factors for significantly intense reflections | 0.3031 |
| Weighted residual factors for all reflections included in the refinement | 0.3706 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301831 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure. |
4086529.cif |
| 194591 | 2017-03-29 | cif/4/ (antanas@echidna.ibt.lt) Replacing the "’" substring with the "'" symbol in the _chemical_name_systematic data items value in entries 4086529, 4513649, 4513650, 4513651. |
4086529.cif |
| 183472 | 2016-06-15 | cif/ Adding structures of 4086529 via cif-deposit CGI script. |
4086529.cif |
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Users of the data should acknowledge the original authors of the
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