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Information card for entry 4110676
Preview
Coordinates | 4110676.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C8 H7 F3 O |
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Calculated formula | C8 H7 F3 O |
SMILES | FC(F)(F)[C@H](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 | 4.8815 ± 0.0004 Å |
b | 9.4492 ± 0.0014 Å |
c | 16.934 ± 0.002 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 781.1 ± 0.16 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0721 |
Residual factor for significantly intense reflections | 0.0331 |
Weighted residual factors for significantly intense reflections | 0.0504 |
Weighted residual factors for all reflections included in the refinement | 0.0564 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4110676.html
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structural data.