Crystallography Open Database

Information card for entry 4503358

Preview

Coordinates	4503358.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	t-Bu-Calix[4]arene *0.54Xenon
Formula	C44 H56 O4 Xe0.54
Calculated formula	C44 H56 O4 Xe0.54
Title of publication	Guest Loading and Multiple Phases in Single Crystals of the van der Waals Hostp-tert-Butylcalix[4]arene
Authors of publication	Brouwer, Darren H.; Moudrakovski, Igor L.; Udachin, Kostantin A.; Enright, Gary D.; Ripmeester, John A.
Journal of publication	Crystal Growth & Design
Year of publication	2008
Journal volume	8
Journal issue	6
Pages of publication	1878
a	12.547 ± 0.003 Å
b	25.625 ± 0.005 Å
c	12.646 ± 0.003 Å
α	90°
β	90.13 ± 0.03°
γ	90°
Cell volume	4065.9 ± 1.6 Å³
Cell temperature	100.1 ± 1 K
Ambient diffraction temperature	100.1 ± 1 K
Number of distinct elements	4
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.2114
Residual factor for significantly intense reflections	0.1745
Weighted residual factors for significantly intense reflections	0.4194
Weighted residual factors for all reflections included in the refinement	0.4458
Goodness-of-fit parameter for all reflections included in the refinement	1.661
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
179564 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/33.	4503358.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503358.cif
41497	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503358 via cif-deposit CGI script.	4503358.cif