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Information card for entry 4110677
Preview
| Coordinates | 4110677.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C8 H7 F3 O |
|---|---|
| Calculated formula | C8 H7 F3 O |
| SMILES | FC(F)(F)C(O)c1ccccc1 |
| Title of publication | Unveiling the "Booster Effect" of Fluorinated Alcohol Solvents: Aggregation-Induced Conformational Changes and Cooperatively Enhanced H-Bonding |
| Authors of publication | Albrecht Berkessel; Jens A. Adrio; Daniel Hüttenhain; Jörg M. Neudörfl |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2006 |
| Journal volume | 128 |
| Pages of publication | 8421 - 8426 |
| a | 9.757 ± 0.007 Å |
| b | 10.038 ± 0.007 Å |
| c | 17.677 ± 0.01 Å |
| α | 91.64 ± 0.02° |
| β | 91.11 ± 0.02° |
| γ | 115.11 ± 0.02° |
| Cell volume | 1566.1 ± 1.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1809 |
| Residual factor for significantly intense reflections | 0.0884 |
| Weighted residual factors for significantly intense reflections | 0.2404 |
| Weighted residual factors for all reflections included in the refinement | 0.2756 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4110677.cif |
| 178877 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/06. |
4110677.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4110677.cif |
| 59494 | 2012-06-12 | cif/ Adding structures of 4110677 via cif-deposit CGI script. |
4110677.cif |
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Users of the data should acknowledge the original authors of the
structural data.