Crystallography Open Database

Information card for entry 4027708

Preview

Coordinates	4027708.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H32 F40 N2 O8
Calculated formula	C36 H32 F40 N2 O8
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.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.[NH+]12CCN(CC1)CC2
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	10.208 ± 0.0006 Å
b	15.1118 ± 0.001 Å
c	32.159 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	4960.9 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.1029
Residual factor for significantly intense reflections	0.0611
Weighted residual factors for significantly intense reflections	0.1612
Weighted residual factors for all reflections included in the refinement	0.1804
Goodness-of-fit parameter for all reflections included in the refinement	0.99
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.	4027708.cif
81794	2013-04-17	cif/ Adding structures of 4027708 via cif-deposit CGI script.	4027708.cif