Crystallography Open Database

Information card for entry 4122120

Preview

Coordinates	4122120.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H16 Co N10 S4
Calculated formula	C32 H16 Co N10 S4
SMILES	[Co]1234([n]5ccccc5c5n1c(c(SC#N)c5SC#N)c1[n]2cccc1)[n]1ccccc1c1n3c(c(SC#N)c1SC#N)c1[n]4cccc1
Title of publication	Neutral Complexes of First Row Transition Metals Bearing Unbound Thiocyanates and Their Assembly on Metallic Surfaces [J. Am. Chem. Soc.2006,128, 3179−3189].
Authors of publication	Ciszek, Jacob W.; Keane, Zachary K.; Cheng, Long; Stewart, Michael P.; Yu, Lam H.; Natelson, Douglas; Tour, James M.
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Journal issue	18
Pages of publication	6264
a	8.898 ± 0.0013 Å
b	8.898 ± 0.0013 Å
c	40.385 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	3197.5 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	78
Hermann-Mauguin space group symbol	P 43
Hall space group symbol	P 4cw
Residual factor for all reflections	0.0384
Residual factor for significantly intense reflections	0.0312
Weighted residual factors for significantly intense reflections	0.0819
Weighted residual factors for all reflections included in the refinement	0.0875
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179023 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/21.	4122120.cif
118727	2014-06-30	cif/ Adding structures of 4122120 via cif-deposit CGI script.	4122120.cif