Crystallography Open Database

Information card for entry 7112930

Preview

Coordinates	7112930.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(<i>S</i>)-4<i>p</i>-Mercaptophenyl-2,2,4-Trimethylchroman and (<i>R</i>)-4<i>p</i>-Hydroxyphenyl-2,2,4-Trimethylchroman carbon tetrachloride clathrate
Formula	C110 H120 Cl8 O9 S3
Calculated formula	C110 H120 Cl8 O9 S3
Title of publication	Templated polar order of a guest in a quasiracemic organic host.
Authors of publication	Jacobs, Tia; Bredenkamp, Martin W.; Neethling, Pieter H.; Rohwer, Erich G.; Barbour, Leonard J.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	44
Pages of publication	8341 - 8343
a	26.667 ± 0.0016 Å
b	26.667 ± 0.0016 Å
c	11.771 ± 0.0014 Å
α	90°
β	90°
γ	120°
Cell volume	7249.2 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	146
Hermann-Mauguin space group symbol	R 3 :H
Hall space group symbol	R 3
Residual factor for all reflections	0.0769
Residual factor for significantly intense reflections	0.0593
Weighted residual factors for significantly intense reflections	0.1375
Weighted residual factors for all reflections included in the refinement	0.1453
Goodness-of-fit parameter for all reflections included in the refinement	0.976
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180243 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/29.	7112930.cif
112168	2014-04-30	cif/ Adding structures of 7112928, 7112929, 7112930 via cif-deposit CGI script.	7112930.cif