Crystallography Open Database

Information card for entry 4107504

Preview

Coordinates	4107504.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	6-tert-butylphenyl)-N-oxylamino}pyridine]di(isocyanato-N)cobalt(II)
Formula	C102 H152 Co N10 O8
Calculated formula	C102 H152 Co N10 O8
SMILES	c1cc(cc[n]1[Co]([n]1ccc([N](=O)c2c(C(C)(C)C)cc(cc2C(C)(C)C)C(C)(C)C)cc1)(N=C=O)([n]1ccc(cc1)[N](c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)=O)([n]1ccc([N](=O)c2c(cc(cc2C(C)(C)C)C(C)(C)C)C(C)(C)C)cc1)N=C=O)[N](c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)=O.O(CC)CC.O(CC)CC
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	10.3678 ± 0.0005 Å
b	12.4883 ± 0.0007 Å
c	20.1384 ± 0.0008 Å
α	75.1828 ± 0.0014°
β	83.049 ± 0.0011°
γ	84.746 ± 0.0016°
Cell volume	2497.2 ± 0.2 Å³
Cell temperature	296.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0627
Weighted residual factors for all reflections included in the refinement	0.2011
Goodness-of-fit parameter for all reflections included in the refinement	1.14
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.	4107504.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107504.cif
55190	2012-05-04	cif/ Adding structures of 4107504 via cif-deposit CGI script.	4107504.cif