Crystallography Open Database

Information card for entry 4109780

Preview

Coordinates	4109780.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H38 N2 O4
Calculated formula	C28 H38 N2 O4
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	8.658 ± 0.005 Å
b	20.436 ± 0.011 Å
c	28.965 ± 0.017 Å
α	90°
β	90°
γ	90°
Cell volume	5125 ± 5 Å³
Cell temperature	95 ± 2 K
Ambient diffraction temperature	95 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1937
Residual factor for significantly intense reflections	0.1178
Weighted residual factors for significantly intense reflections	0.2739
Weighted residual factors for all reflections included in the refinement	0.3285
Goodness-of-fit parameter for all reflections included in the refinement	0.993
Diffraction radiation wavelength	0.43321 Å
Diffraction radiation type	synchrotron
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.	4109780.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109780.cif
58558	2012-05-29	cif/ Adding structures of 4109780 via cif-deposit CGI script.	4109780.cif