Crystallography Open Database

Information card for entry 4027696

Preview

Coordinates	4027696.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H11 F20 O4.5
Calculated formula	C15 H11 F20 O4.5
SMILES	FC(F)(F)C(F)(F)C(O)(C(F)(F)C(F)(F)F)[C@@H]1OC(O[C@H]1C(O)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)(C)C.O
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	8.1163 ± 0.0004 Å
b	21.2609 ± 0.001 Å
c	12.7665 ± 0.0003 Å
α	90°
β	102.562 ± 0.003°
γ	90°
Cell volume	2150.25 ± 0.16 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	0.051
Residual factor for significantly intense reflections	0.0305
Weighted residual factors for significantly intense reflections	0.0484
Weighted residual factors for all reflections included in the refinement	0.0521
Goodness-of-fit parameter for all reflections included in the refinement	0.918
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
178455 (current)	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 4/02/76.	4027696.cif
107507	2014-03-19	cif/4 Fixing wrong Z values and formulae	4027696.cif
81782	2013-04-17	cif/ Adding structures of 4027696 via cif-deposit CGI script.	4027696.cif