Crystallography Open Database

Information card for entry 4110677

Preview

Coordinates	4110677.cif
Original paper (by DOI)	HTML

Structure parameters

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 F_obs	No

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