Crystallography Open Database

Information card for entry 4027707

Preview

Structure parameters

Formula	C9 H10 F6 O5
Calculated formula	C9 H10 F6 O5
SMILES	FC(F)(F)C(O)(C(F)(F)F)[C@@H]1OC(O[C@H]1C(=O)O)(C)C
Title of publication	TEFDDOLs (α,α,α',α'-Tetrakis(perfluoroaryl/alkyl)-2,2'-dimethyl -1,3-dioxolane-4,5-dimethanols): Highly Fluorinated Chiral H-Bond Donors and Brønsted Acids with Distinct H-Bonding Patterns and Supramolecular Architectures
Authors of publication	Albrecht Berkessel; Sonja S. Vormittag; Nils E. Schlörer; Jörg-M. Neudörfl
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	10145 - 10157
a	9.47 ± 0.02 Å
b	6.58 ± 0.01 Å
c	10.22 ± 0.02 Å
α	90°
β	106.01 ± 0.06°
γ	90°
Cell volume	612 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.1179
Residual factor for significantly intense reflections	0.0568
Weighted residual factors for significantly intense reflections	0.12
Weighted residual factors for all reflections included in the refinement	0.146
Goodness-of-fit parameter for all reflections included in the refinement	0.971
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027707.cif
178456	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/77.	4027707.cif
81793	2013-04-17	cif/ Adding structures of 4027707 via cif-deposit CGI script.	4027707.cif