Crystallography Open Database

Information card for entry 7120445

7120444 << 7120445 >> 7120446

Preview

Coordinates	7120445.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H18 Cu F6 N4 O6 S2
Calculated formula	C13 H18 Cu F6 N4 O6 S2
SMILES	[Cu]12([NH](C)Cc3[n]1c(ccc3)C[NH]2C)([N]#CC)OS(=O)(=O)C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
Title of publication	CuI/CuIII prototypical organometallic mechanism for the deactivation of an active pincer-like CuI catalyst in Ullmann-type couplings
Authors of publication	Rovira, Mireia; Jašíková, Lucie; Andris, Erik; Acuña-Pares, Ferran; Soler, Marta; Güell, Imma; Wang, Ming-Zheng; Gomez, Laura; Luis, Josep M.; Roithova, Jana; Ribas, Xavi
Journal of publication	Chem. Commun.
Year of publication	2017
a	8.1838 ± 0.0011 Å
b	9.374 ± 0.0014 Å
c	14.364 ± 0.002 Å
α	98.975 ± 0.002°
β	94.759 ± 0.002°
γ	93.248 ± 0.002°
Cell volume	1082 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0507
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.0928
Weighted residual factors for all reflections included in the refinement	0.0992
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
198702 (current)	2017-07-14	cif/ Adding structures of 7120443, 7120444, 7120445 via cif-deposit CGI script.	7120445.cif