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Information card for entry 4506954
Preview
| Coordinates | 4506954.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 1,2,4,5-tetrakis-perfluorobutyl-benzene |
|---|---|
| Formula | C22 H2 F36 |
| Calculated formula | C22 H2 F36 |
| SMILES | c1c(C(C(C(F)(C(F)(F)F)F)(F)F)(F)F)c(cc(C(C(C(F)(C(F)(F)F)F)(F)F)(F)F)c1C(F)(C(C(C(F)(F)F)(F)F)(F)F)F)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F |
| Title of publication | Strengthening π–π Interactions While Suppressing Csp2–H···π (T-Shaped) Interactions via Perfluoroalkylation: A Crystallographic and Computational Study That Supports the Beneficial Formation of 1-D π–π Stacked Aromatic Materials |
| Authors of publication | Sun, Haoran; Tottempudi, Usha K.; Mottishaw, Jeffery D.; Basa, Prem N.; Putta, Anjaneyulu; Sykes, Andrew G. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 11 |
| Pages of publication | 5655 |
| a | 12.777 ± 0.003 Å |
| b | 10.638 ± 0.002 Å |
| c | 21.391 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2907.5 ± 1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0779 |
| Residual factor for significantly intense reflections | 0.0738 |
| Weighted residual factors for significantly intense reflections | 0.1692 |
| Weighted residual factors for all reflections included in the refinement | 0.1711 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.317 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4506954.cif |
| 179605 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/69. |
4506954.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4506954.cif |
| 71904 | 2013-01-21 | cif/ Adding structures of 4506954, 4506955, 4506956, 4506957, 4506958 via cif-deposit CGI script. |
4506954.cif |
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