Crystallography Open Database

Information card for entry 4510071

Preview

Coordinates	4510071.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4-p-Hydroxyphenyl-2,2,4-trimethylchroman benzene clathrate
Formula	C114 H126 O12
Calculated formula	C114.001 H126.001 O12
Title of publication	Molecular Imprisonment: Host Response to Guest Location, Orientation, and Dynamics in Clathrates of Dianin’s Compound
Authors of publication	Lee, Jackson J.; Sobolev, Alexandre N.; Turner, Michael J.; Fuller, Rebecca O.; Iversen, Bo B.; Koutsantonis, George A.; Spackman, Mark A.
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	3
Pages of publication	1296
a	26.904 ± 0.0006 Å
b	26.904 Å
c	10.885 ± 0.0002 Å
α	90°
β	90°
γ	120°
Cell volume	6823.3 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0638
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1474
Weighted residual factors for all reflections included in the refinement	0.1546
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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
179647 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/00.	4510071.cif
106301	2014-03-15	cif/ Adding structures of 4510057, 4510058, 4510059, 4510060, 4510061, 4510062, 4510063, 4510064, 4510065, 4510066, 4510067, 4510068, 4510069, 4510070, 4510071, 4510072, 4510073 via cif-deposit CGI script.	4510071.cif