Crystallography Open Database

Information card for entry 4027700

Preview

Coordinates	4027700.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H10 F20 O4
Calculated formula	C31 H10 F20 O4
SMILES	Fc1c(F)c(F)c(F)c(c1F)C(O)([C@@H]1OC(O[C@H]1C(O)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)(C)C)c1c(F)c(F)c(F)c(F)c1F
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	7.5263 ± 0.0006 Å
b	11.7755 ± 0.001 Å
c	35.09 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3109.9 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	18
Hermann-Mauguin space group symbol	P 2 21 21
Hall space group symbol	P 2bc 2
Residual factor for all reflections	0.0713
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.0627
Weighted residual factors for all reflections included in the refinement	0.0699
Goodness-of-fit parameter for all reflections included in the refinement	0.911
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
178456 (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 4/02/77.	4027700.cif
81786	2013-04-17	cif/ Adding structures of 4027700 via cif-deposit CGI script.	4027700.cif