Crystallography Open Database

Information card for entry 4111149

Preview

Coordinates	4111149.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Sublimed p-tBu-calix5arene
Formula	C27.5 H35 O2.5
Calculated formula	C27.505 H35.15 O2.5
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	12.78 ± 0.003 Å
b	25.035 ± 0.006 Å
c	15.34 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	4908 ± 2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.1874
Residual factor for significantly intense reflections	0.0918
Weighted residual factors for significantly intense reflections	0.1675
Weighted residual factors for all reflections included in the refinement	0.2005
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4111149.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111149.cif
60673	2012-06-15	cif/ Adding structures of 4111149 via cif-deposit CGI script.	4111149.cif