Crystallography Open Database

Information card for entry 4515798

Preview

Coordinates	4515798.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(BINAP)CuSCF3
Formula	C90 H64 Cu2 F6 P4 S2
Calculated formula	C90 H64 Cu2 F6 P4 S2
SMILES	C(F)(F)(F)[S]1[Cu]2([P](c3ccccc3)(c3ccccc3)c3c(c4c([P]2(c2ccccc2)c2ccccc2)ccc2c4cccc2)c2c(cc3)cccc2)[S](C(F)(F)F)[Cu]21[P](c1ccccc1)(c1ccccc1)c1c(c3c([P]2(c2ccccc2)c2ccccc2)ccc2c3cccc2)c2c(cc1)cccc2
Title of publication	Visible-Light-Induced, Copper-Catalyzed Three-Component Coupling of Alkyl Halides, Olefins, and Trifluoromethylthiolate to Generate Trifluoromethyl Thioethers.
Authors of publication	He, Jian; Chen, Caiyou; Fu, Gregory C.; Peters, Jonas C.
Journal of publication	ACS catalysis
Year of publication	2018
Journal volume	8
Journal issue	12
Pages of publication	11741 - 11748
a	11.1442 ± 0.0012 Å
b	12.9041 ± 0.0013 Å
c	13.9829 ± 0.0014 Å
α	101.643 ± 0.004°
β	97.123 ± 0.004°
γ	109.481 ± 0.004°
Cell volume	1816.4 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0618
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.1041
Weighted residual factors for all reflections included in the refinement	0.1151
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
225914 (current)	2019-11-10	cif/ Adding structures of 4515798 via cif-deposit CGI script.	4515798.cif