Crystallography Open Database

Information card for entry 4131650

Preview

Coordinates	4131650.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H39 Cu F9 N
Calculated formula	C20 H39 Cu F9 N
SMILES	[Cu](C(F)(F)F)(C(F)(F)F)(C(F)(F)F)C.[N+](CCCC)(CCCC)(CCCC)CCCC
Title of publication	Silver-Catalyzed Decarboxylative Trifluoromethylation of Aliphatic Carboxylic Acids.
Authors of publication	Tan, Xinqiang; Liu, Zhonglin; Shen, Haigen; Zhang, Pei; Zhang, Zhenzhen; Li, Chaozhong
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	36
Pages of publication	12430 - 12433
a	9.8347 ± 0.0006 Å
b	10.9173 ± 0.0007 Å
c	13.2494 ± 0.0008 Å
α	100.003 ± 0.002°
β	96.765 ± 0.002°
γ	104.964 ± 0.002°
Cell volume	1333.51 ± 0.14 Å³
Cell temperature	301 ± 2 K
Ambient diffraction temperature	301.44 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1292
Residual factor for significantly intense reflections	0.0981
Weighted residual factors for significantly intense reflections	0.2594
Weighted residual factors for all reflections included in the refinement	0.3027
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
241824 (current)	2019-11-25	cif/ Adding structures of 4131650 via cif-deposit CGI script.	4131650.cif