Crystallography Open Database

Information card for entry 4130851

Preview

Coordinates	4130851.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H30 Cu F5 N2
Calculated formula	C33 H30 Cu F5 N2
SMILES	C1(N(C=CN1c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C)=[Cu]c1c(F)c(F)c(F)c(F)c1F.c1ccccc1
Title of publication	(NHC)Cu-Catalyzed Mild C-H Amidation of (Hetero)arenes with Deprotectable Carbamates: Scope and Mechanistic Studies.
Authors of publication	Xie, Weilong; Yoon, Jung Hee; Chang, Sukbok
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	38
Pages of publication	12605 - 12614
a	8.4885 ± 0.0005 Å
b	22.9762 ± 0.0015 Å
c	15.9265 ± 0.001 Å
α	90°
β	99.651 ± 0.002°
γ	90°
Cell volume	3062.2 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1072
Residual factor for significantly intense reflections	0.0775
Weighted residual factors for significantly intense reflections	0.1956
Weighted residual factors for all reflections included in the refinement	0.2198
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
241209 (current)	2019-11-25	cif/ Adding structures of 4130851 via cif-deposit CGI script.	4130851.cif