Crystallography Open Database

Information card for entry 4131584

Preview

Coordinates	4131584.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H44 Cu0.67 K0.67 N2 O4
Calculated formula	C40 H44 Cu0.666667 K0.666667 N2 O4
Title of publication	Photoinduced, Copper-Catalyzed Alkylation of Amines: A Mechanistic Study of the Cross-Coupling of Carbazole with Alkyl Bromides.
Authors of publication	Ahn, Jun Myun; Ratani, Tanvi S.; Hannoun, Kareem I.; Fu, Gregory C.; Peters, Jonas C.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	36
Pages of publication	12716 - 12723
a	12.9317 ± 0.0005 Å
b	22.3762 ± 0.0009 Å
c	18.9484 ± 0.0006 Å
α	90°
β	104.763 ± 0.002°
γ	90°
Cell volume	5302 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.05 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1845
Residual factor for significantly intense reflections	0.1065
Weighted residual factors for significantly intense reflections	0.2568
Weighted residual factors for all reflections included in the refinement	0.3014
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
241761 (current)	2019-11-25	cif/ Adding structures of 4131584 via cif-deposit CGI script.	4131584.cif