Crystallography Open Database

Information card for entry 4110676

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Structure parameters

Formula	C8 H7 F3 O
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 F_obs	No

Version history

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.	4110676.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.	4110676.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110676.cif
59493	2012-06-12	cif/ Adding structures of 4110676 via cif-deposit CGI script.	4110676.cif