Crystallography Open Database

Information card for entry 4109782

Preview

Coordinates	4109782.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50.5 H65 Cl1.5 Co F12 N4 O14.25
Calculated formula	C50.494 H64.988 Cl1.506 Co F12 N4 O14.247
Title of publication	Conformationally Constrained, Stable, Triplet Ground State (S=1) Nitroxide Diradicals. Antiferromagnetic Chains of S=1 Diradicals
Authors of publication	Andrzej Rajca; Masahiro Takahashi; Maren Pink; Gaëlle Spagnol; Suchada Rajca
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	10159 - 10170
a	12.046 ± 0.0017 Å
b	14.3395 ± 0.0019 Å
c	18.279 ± 0.003 Å
α	85.068 ± 0.003°
β	87.92 ± 0.003°
γ	68.748 ± 0.003°
Cell volume	2931.7 ± 0.7 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0789
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1311
Weighted residual factors for all reflections included in the refinement	0.1502
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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.	4109782.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109782.cif
58560	2012-05-29	cif/ Adding structures of 4109782 via cif-deposit CGI script.	4109782.cif