Crystallography Open Database

Information card for entry 4111148

Preview

Coordinates	4111148.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Toluene solvate of p-tBu-calix5arene
Formula	C138 H172 O10
Calculated formula	C137 H156 O10
Title of publication	Frustrated Organic Solids Display Unexpected Gas Sorption
Authors of publication	Praveen K. Thallapally; Scott J. Dalgarno; Jerry L. Atwood
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	15060 - 15061
a	17.127 ± 0.003 Å
b	18.127 ± 0.003 Å
c	22.045 ± 0.003 Å
α	87.057 ± 0.003°
β	67.666 ± 0.003°
γ	70.904 ± 0.003°
Cell volume	5961.4 ± 1.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1143
Residual factor for significantly intense reflections	0.0788
Weighted residual factors for significantly intense reflections	0.218
Weighted residual factors for all reflections included in the refinement	0.2488
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
178882 (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 4/11/11.	4111148.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111148.cif
60672	2012-06-15	cif/ Adding structures of 4111148 via cif-deposit CGI script.	4111148.cif