Crystallography Open Database

Information card for entry 4110967

Preview

Coordinates	4110967.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49.5 H63.5 Br2 N2 O10
Calculated formula	C49.5 H63.5 Br2 N2 O10
Title of publication	Exchange Coupling Mediated Through-Bonds and Through-Space in Conformationally Constrained Polyradical Scaffolds: Calix[4]arene Nitroxide Tetraradicals and Diradical
Authors of publication	Andrzej Rajca; Sumit Mukherjee; Maren Pink; Suchada Rajca
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	13497 - 13507
a	14.698 ± 0.005 Å
b	19.752 ± 0.006 Å
c	20.37 ± 0.007 Å
α	96.911 ± 0.009°
β	110.227 ± 0.009°
γ	111.428 ± 0.009°
Cell volume	4955 ± 3 Å³
Cell temperature	137 ± 2 K
Ambient diffraction temperature	137 ± 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	0.0885
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for significantly intense reflections	0.1085
Weighted residual factors for all reflections included in the refinement	0.1257
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
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.	4110967.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110967.cif
60167	2012-06-14	cif/ Adding structures of 4110967 via cif-deposit CGI script.	4110967.cif