Crystallography Open Database

Information card for entry 4107500

Preview

Coordinates	4107500.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H36 Co N10 O4 S2
Calculated formula	C46 H36 Co N10 O4 S2
SMILES	[n]1(ccc([N](=O)c2ccccc2)cc1)[Co]([n]1ccc(cc1)[N](c1ccccc1)=O)([n]1ccc(cc1)[N](c1ccccc1)=O)([n]1ccc([N](=O)c2ccccc2)cc1)(N=C=S)N=C=S
Title of publication	Crystal Design of Monometallic Single-Molecule Magnets Consisting of Cobalt-Aminoxyl Heterospins
Authors of publication	Shinji Kanegawa; Satoru Karasawa; Masataka Maeyama; Motohiro Nakano; Noboru Koga
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	3079 - 3094
a	8.9163 ± 0.0003 Å
b	20.8603 ± 0.0007 Å
c	11.1551 ± 0.0005 Å
α	90°
β	91.3879 ± 0.0015°
γ	90°
Cell volume	2074.2 ± 0.14 Å³
Cell temperature	123.1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for all reflections included in the refinement	0.1091
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	4107500.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107500.cif
55186	2012-05-04	cif/ Adding structures of 4107500 via cif-deposit CGI script.	4107500.cif