Crystallography Open Database

Information card for entry 4117343

Preview

Coordinates	4117343.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C81.5 H91 Cl3 K N5 O13
Calculated formula	C81.5 H88 Cl3 K N5 O13
Title of publication	Controlling Cesium Cation Recognition via Cation Metathesis within an Ion Pair Receptor
Authors of publication	Sung Kuk Kim; Gabriela I. Vargas-Zúñiga; Benjamin P. Hay; Neil J. Young; Laetitia H. Delmau; Charles Masselin; Chang-Hee Lee; Jong Seung Kim; Vincent M. Lynch; Bruce A. Moyer; Jonathan L. Sessler
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	1782 - 1792
a	15.839 ± 0.002 Å
b	14.841 ± 0.002 Å
c	35.024 ± 0.004 Å
α	90°
β	93.29 ± 0.004°
γ	90°
Cell volume	8219.4 ± 1.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.3493
Residual factor for significantly intense reflections	0.1751
Weighted residual factors for significantly intense reflections	0.3201
Weighted residual factors for all reflections included in the refinement	0.3622
Goodness-of-fit parameter for all reflections included in the refinement	1.699
Diffraction radiation wavelength	0.71074 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.	4117343.cif
74419	2013-02-27	cif/ Adding structures of 4117343 via cif-deposit CGI script.	4117343.cif