Crystallography Open Database

Information card for entry 4110728

Preview

Coordinates	4110728.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C255.5 H119.5 Cl5 Co2 N13.5 O8
Calculated formula	C255.5 H119.5 Cl5 Co2 N13.5 O8
Title of publication	Negatively Charged π-(C60-)2 Dimer with Biradical State at Room Temperature
Authors of publication	Dmitri V. Konarev; Salavat S. Khasanov; Akihiro Otsuka; Gunzi Saito; Rimma N. Lyubovskaya
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	9292 - 9293
a	13.798 ± 0.0005 Å
b	24.314 ± 0.0014 Å
c	25.605 ± 0.0015 Å
α	90°
β	100.336 ± 0.003°
γ	90°
Cell volume	8450.7 ± 0.8 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0774
Residual factor for significantly intense reflections	0.0543
Weighted residual factors for significantly intense reflections	0.13
Weighted residual factors for all reflections included in the refinement	0.1433
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
178878 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/07.	4110728.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110728.cif
59550	2012-06-12	cif/ Adding structures of 4110728 via cif-deposit CGI script.	4110728.cif