Crystallography Open Database

Information card for entry 7228860

Preview

Coordinates	7228860.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	JACQ02 Quasiracemate, 2R,4R AND 2R,4S nor methyl analogues0.33 Tetrachloromethane solvate
Chemical name	2R,4R-4-p-hydroxyphenyl-2,4-dimethylchroman,2R,4S-4-p-hydroxyphenyl-2,4-dimethylchroman.0.33 Tetrachloromethane solvate
Formula	C103 H108 Cl4 O12
Calculated formula	C103 H108 Cl4 O12
Title of publication	Total CCl4 guest alignment in a quasiracemic clathrate closely related to Dianin’s compound
Authors of publication	Frampton, Christopher Stephen; Gall, James H.; MacNicol, David D.
Journal of publication	CrystEngComm
Year of publication	2017
a	26.3307 ± 0.0003 Å
b	26.3307 ± 0.0003 Å
c	11.1874 ± 0.0003 Å
α	90°
β	90°
γ	120°
Cell volume	6717.1 ± 0.2 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	4
Space group number	146
Hermann-Mauguin space group symbol	R 3 :H
Hall space group symbol	R 3
Residual factor for all reflections	0.0493
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.1353
Weighted residual factors for all reflections included in the refinement	0.1363
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
199628 (current)	2017-08-08	cif/ Adding structures of 7228858, 7228859, 7228860, 7228861 via cif-deposit CGI script.	7228860.cif