Crystallography Open Database

Information card for entry 4102862

Preview

Coordinates	4102862.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H52 B2 Cu2 F8 N8 O4
Calculated formula	C36 H52 B2 Cu2 F8 N8 O4
SMILES	[B](F)(F)(F)[F-].N1(c2[n]([Cu]34(O1)[n]1c(cccc1)N(C(C)(C)C)[O]3[Cu]13([n]5c(N(O3)C(C)(C)C)cccc5)[n]3c(cccc3)N(C(C)(C)C)[O]41)cccc2)C(C)(C)C.[B](F)(F)(F)[F-]
Title of publication	Ferro- and Antiferromagnetic Coupling Switch Accompanied by Twist Deformation around the Copper(II) and Nitroxide Coordination Bond
Authors of publication	Atsushi Okazawa; Daisuke Hashizume; Takayuki Ishida
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	11516 - 11524
a	20.012 ± 0.001 Å
b	17.27 ± 0.001 Å
c	12.711 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	4393 ± 0.5 Å³
Cell temperature	300 K
Ambient diffraction temperature	300 K
Number of distinct elements	7
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	0.0716
Residual factor for significantly intense reflections	0.0565
Weighted residual factors for significantly intense reflections	0.1527
Weighted residual factors for all reflections included in the refinement	0.1696
Goodness-of-fit parameter for all reflections included in the refinement	1.087
Diffraction radiation wavelength	0.6869 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178774 (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 4/10/28.	4102862.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4102862.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4102862.cif
25785	2011-09-14	../uploads/cif-deposit/cod/cif Adding structures of 4102862 via cif-deposit CGI script.	4102862.cif