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Information card for entry 7211356
Preview
| Coordinates | 7211356.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H14 F5 N3 |
|---|---|
| Calculated formula | C27 H14 F5 N3 |
| SMILES | n1ccc(cc1)c1nc(cc(c1)c1ccc(cc1)c1c(c(c(c(c1F)F)F)F)F)c1ccncc1 |
| Title of publication | Do perfluoroarene⋯arene and C–H⋯F interactions make a difference to the structures of 4,2′:6′,4′′-terpyridine-based coordination polymers? |
| Authors of publication | Constable, Edwin C.; Housecroft, Catherine E.; Vujovic, Srboljub; Zampese, Jennifer A.; Crochet, Aurélien; Batten, Stuart R. |
| Journal of publication | CrystEngComm |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 46 |
| Pages of publication | 10068 |
| a | 10.6918 ± 0.0011 Å |
| b | 17.4451 ± 0.0017 Å |
| c | 10.9674 ± 0.0011 Å |
| α | 90° |
| β | 96.054 ± 0.004° |
| γ | 90° |
| Cell volume | 2034.2 ± 0.4 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0296 |
| Residual factor for significantly intense reflections | 0.0293 |
| Weighted residual factors for significantly intense reflections | 0.0777 |
| Weighted residual factors for all reflections included in the refinement | 0.0782 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7211356.cif |
| 180444 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/13. |
7211356.cif |
| 91442 | 2013-12-13 | cif/ Adding structures of 7211354, 7211355, 7211356, 7211357 via cif-deposit CGI script. |
7211356.cif |
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Users of the data should acknowledge the original authors of the
structural data.