Crystallography Open Database

Information card for entry 4106280

Preview

Coordinates	4106280.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[(PY5Me2)Co(NCCH3)](OTf)2
Formula	C37 H34 Co F6 N8 O6 S2
Calculated formula	C37 H34 Co F6 N8 O6 S2
SMILES	[Co]1234([n]5c(C(c6[n]2cccc6)(c2[n]4cccc2)C)cccc5C(c2[n]3cccc2)(C)c2[n]1cccc2)[N]#CC.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.C(#N)C.C(#N)C
Title of publication	Molecular Cobalt Pentapyridine Catalysts for Generating Hydrogen from Water
Authors of publication	Yujie Sun; Julian P. Bigi; Nicholas A. Piro; Ming Lee Tang; Jeffrey R. Long; Christopher J. Chang
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	9212 - 9215
a	12.5624 ± 0.0012 Å
b	15.906 ± 0.0015 Å
c	20.257 ± 0.002 Å
α	90°
β	91.067 ± 0.002°
γ	90°
Cell volume	4047 ± 0.7 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	7
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	0.0689
Residual factor for significantly intense reflections	0.0591
Weighted residual factors for significantly intense reflections	0.1579
Weighted residual factors for all reflections included in the refinement	0.1676
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
178808 (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 4/10/62.	4106280.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106280.cif
53078	2012-04-17	cif/ Adding structures of 4106280 via cif-deposit CGI script.	4106280.cif