Crystallography Open Database

Information card for entry 4510069

Preview

Coordinates	4510069.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4-p-Hydroxyphenyl-2,2,4-trimethylchroman acetone clathrate
Formula	C57 H66 O7
Calculated formula	C57.0006 H66.0012 O7.0002
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	26.8442 ± 0.0006 Å
b	26.8442 Å
c	10.9227 ± 0.0002 Å
α	90°
β	90°
γ	120°
Cell volume	6816.5 ± 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	0.0587
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.1144
Weighted residual factors for all reflections included in the refinement	0.1188
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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.	4510069.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.	4510069.cif