Crystallography Open Database

Information card for entry 4109781

Preview

Coordinates	4109781.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H56 Cl4 N4 O8
Calculated formula	C38 H56 Cl4 N4 O8
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	25.4534 ± 0.0011 Å
b	12.5714 ± 0.0006 Å
c	17.357 ± 0.0008 Å
α	90°
β	131.308 ± 0.001°
γ	90°
Cell volume	4172 ± 0.3 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0625
Residual factor for significantly intense reflections	0.057
Weighted residual factors for significantly intense reflections	0.1617
Weighted residual factors for all reflections included in the refinement	0.1699
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	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178843 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/97.	4109781.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109781.cif
58559	2012-05-29	cif/ Adding structures of 4109781 via cif-deposit CGI script.	4109781.cif