Crystallography Open Database

Information card for entry 1554942

Preview

Coordinates	1554942.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H20 Cu F6 P
Calculated formula	C26 H20 Cu F6 P
SMILES	C(F)(F)(F)[Cu]C(F)(F)F.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Bistrifluoromethylated organocuprate [Ph4P]+[Cu(CF3)2]−: synthesis, characterization and its application for trifluoromethylation of activated heteroaryl bromides, chlorides and iodides
Authors of publication	Liu, He; Shen, Qilong
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	14
Pages of publication	2324
a	15.5529 ± 0.0006 Å
b	7.3629 ± 0.0003 Å
c	19.8862 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2277.26 ± 0.15 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170.01 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.057
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.1394
Weighted residual factors for all reflections included in the refinement	0.15
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
238227 (current)	2019-11-24	cif/ Adding structures of 1554942 via cif-deposit CGI script.	1554942.cif