Crystallography Open Database

Information card for entry 4117341

Preview

Coordinates	4117341.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H72 Cl Cs N4 O12
Calculated formula	C80 H82 Cl4 Cs N4 O11
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	15.832 ± 0.002 Å
b	34.502 ± 0.004 Å
c	15.103 ± 0.002 Å
α	90°
β	90.1 ± 0.004°
γ	90°
Cell volume	8249.8 ± 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0968
Residual factor for significantly intense reflections	0.088
Weighted residual factors for significantly intense reflections	0.2307
Weighted residual factors for all reflections included in the refinement	0.2425
Goodness-of-fit parameter for all reflections included in the refinement	1.468
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178944 (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 4/11/73.	4117341.cif
74417	2013-02-27	cif/ Adding structures of 4117341 via cif-deposit CGI script.	4117341.cif