Crystallography Open Database

Information card for entry 4114067

Preview

Coordinates	4114067.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	t-Butyl-calix[4]arene*0.75Xe
Chemical name	t-Butyl-calix[4]arene*0.75Xe
Formula	C44 H56 O4 Xe0.75
Calculated formula	C44 H56 O4 Xe0.75
Title of publication	Thermally Programmable Gas Storage and Release in Single Crystals of an Organic van der Waals Host
Authors of publication	Gary D. Enright; Konstantin A. Udachin; Igor L. Moudrakovski; John A. Ripmeester
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	9896 - 9897
a	12.629 ± 0.004 Å
b	25.768 ± 0.007 Å
c	12.647 ± 0.004 Å
α	90°
β	90.003 ± 0.005°
γ	90°
Cell volume	4116 ± 2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.2466
Residual factor for significantly intense reflections	0.2143
Weighted residual factors for significantly intense reflections	0.4749
Weighted residual factors for all reflections included in the refinement	0.4939
Goodness-of-fit parameter for all reflections included in the refinement	1.895
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178911 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/40.	4114067.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114067.cif
67345	2012-09-20	cif/ Adding structures of 4114067 via cif-deposit CGI script.	4114067.cif