Crystallography Open Database

Information card for entry 4327309

Preview

Coordinates	4327309.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Cu^I^4(trif)]^.^C6 H14
Chemical name	[(1,3,5-Tris[2'-((pyrazol-1-yl)methyl) phenyl]benzene)copper(I)](trifluoromethanesulfonate) ^.^ hexane
Formula	C37 H30 Cu F3 N6 O3 S
Calculated formula	C37 H30 Cu F3 N6 O3 S
SMILES	[O-]S(=O)(=O)C(F)(F)F.[Cu]12[n]3cccn3Cc3c(cccc3)c3cc(c4c(Cn5ccc[n]25)cccc4)cc(c2c(Cn4ccc[n]14)cccc2)c3
Title of publication	A Tris(pyrazolyl) η6-Arene Ligand That Selects Cu(I) over Cu(II)
Authors of publication	Robert T. Stibrany; Chengmin Zhang; Thomas J. Emge; Harvey J. Schugar; Joseph A. Potenza; Spencer Knapp
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Pages of publication	9713 - 9720
a	12.7358 ± 0.0004 Å
b	12.7358 ± 0.0004 Å
c	44.271 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	6218.7 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0613
Residual factor for significantly intense reflections	0.0404
Weighted residual factors for significantly intense reflections	0.081
Weighted residual factors for all reflections included in the refinement	0.0869
Goodness-of-fit parameter for all reflections included in the refinement	1
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
179376 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/73.	4327309.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4327309.cif
61025	2012-06-20	cif/ Adding structures of 4327309 via cif-deposit CGI script.	4327309.cif