Crystallography Open Database

Information card for entry 4117342

Preview

Coordinates	4117342.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C86 H102 Cs N5 O13
Calculated formula	C80 H87 Cs 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	19.4783 ± 0.0006 Å
b	11.2499 ± 0.0003 Å
c	34.8595 ± 0.001 Å
α	90°
β	103.196 ± 0.002°
γ	90°
Cell volume	7437 ± 0.4 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
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	0.082
Residual factor for significantly intense reflections	0.0572
Weighted residual factors for significantly intense reflections	0.1586
Weighted residual factors for all reflections included in the refinement	0.1682
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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
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.	4117342.cif
74418	2013-02-27	cif/ Adding structures of 4117342 via cif-deposit CGI script.	4117342.cif