Crystallography Open Database

Information card for entry 4110675

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Structure parameters

Formula	C3 H2 F6 O
Calculated formula	C3 H2 F6 O
SMILES	OC(C(F)(F)F)C(F)(F)F
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	6.686 ± 0.005 Å
b	17.88 ± 0.005 Å
c	18.293 ± 0.005 Å
α	90 ± 0.005°
β	90.289 ± 0.005°
γ	90 ± 0.005°
Cell volume	2186.8 ± 1.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1228
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.1054
Weighted residual factors for all reflections included in the refinement	0.1418
Goodness-of-fit parameter for all reflections included in the refinement	0.836
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.	4110675.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.	4110675.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110675.cif
59492	2012-06-12	cif/ Adding structures of 4110675 via cif-deposit CGI script.	4110675.cif