Crystallography Open Database

Information card for entry 4111490

Preview

Coordinates	4111490.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H53 K N4 O9
Calculated formula	C40 H53 K N4 O9
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	14.3976 ± 0.0007 Å
b	20.3199 ± 0.0009 Å
c	14.8154 ± 0.0007 Å
α	90°
β	112.971 ± 0.001°
γ	90°
Cell volume	3990.7 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0559
Residual factor for significantly intense reflections	0.0481
Weighted residual factors for significantly intense reflections	0.1361
Weighted residual factors for all reflections included in the refinement	0.1441
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
178885 (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 4/11/14.	4111490.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111490.cif
63090	2012-07-18	cif/ Adding structures of 4111490 via cif-deposit CGI script.	4111490.cif