Crystallography Open Database

Information card for entry 4111494

Preview

Coordinates	4111494.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41.2 H56.4 N5 Na O10.6
Calculated formula	C41.2 H50 N5 Na O10.6
Title of publication	Molecular Recognition of Trigonal Oxyanions Using a Ditopic Salt Receptor: Evidence for Anisotropic Shielding Surface around Nitrate Anion
Authors of publication	Joseph M. Mahoney; Kenneth A. Stucker; Hua Jiang; Ian Carmichael; Nicole R. Brinkmann; Alicia M. Beatty; Bruce C. Noll; Bradley D. Smith
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	2922 - 2928
a	13.2057 ± 0.0006 Å
b	13.2493 ± 0.0007 Å
c	13.4351 ± 0.0007 Å
α	74.552 ± 0.001°
β	74.532 ± 0.001°
γ	73.806 ± 0.001°
Cell volume	2128.34 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0996
Residual factor for significantly intense reflections	0.0723
Weighted residual factors for significantly intense reflections	0.2001
Weighted residual factors for all reflections included in the refinement	0.2233
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	4111494.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111494.cif
63094	2012-07-18	cif/ Adding structures of 4111494 via cif-deposit CGI script.	4111494.cif