Crystallography Open Database

Information card for entry 7228859

Preview

Coordinates	7228859.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	JACQ03 Quasiracemate, 4S-Dianins, 2S,4R nor analogue0.33 Tetrachloromethane solvate
Chemical name	4S-4-p-hydroxyphenyl-2,2,4-trimethylchroman, 2S,4R-4-p-hydroxyphenyl-2,4-dimethylchroman, 0.33 Tetrachloromethane solvate
Formula	C35.33333 H38 Cl1.33333 O4
Calculated formula	C35.3333 H38 Cl1.33333 O4
SMILES	C1(C[C@@](c2ccccc2O1)(C)c1ccc(O)cc1)(C)C.[C@H]1(C[C@@](c2ccccc2O1)(c1ccc(O)cc1)C)C.ClC(Cl)(Cl)Cl
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	26.5576 ± 0.0005 Å
b	26.5576 ± 0.0005 Å
c	11.1274 ± 0.0004 Å
α	90°
β	90°
γ	120°
Cell volume	6796.8 ± 0.3 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	0.0346
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.088
Weighted residual factors for all reflections included in the refinement	0.0931
Goodness-of-fit parameter for all reflections included in the refinement	1.001
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
212870 (current)	2019-01-06	cif/7 Fixing some Z values and formulae	7228859.cif
199628	2017-08-08	cif/ Adding structures of 7228858, 7228859, 7228860, 7228861 via cif-deposit CGI script.	7228859.cif