Crystallography Open Database

Information card for entry 4126248

Preview

Coordinates	4126248.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	{[Me2NNF6]Cu-C6F5}{CoCp2}
Formula	C37 H29 Co Cu F11 N2
Calculated formula	C37 H29 Co Cu F11 N2
SMILES	[Cu]1(N(C(=CC(=[N]1c1c(cccc1C)C)C(F)(F)F)C(F)(F)F)c1c(cccc1C)C)c1c(F)c(F)c(F)c(F)c1F.[Co]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]8[cH]7[cH]6[cH]51
Title of publication	Three-Coordinate Copper(II) Aryls: Key Intermediates in C-O Bond Formation.
Authors of publication	Kundu, Subrata; Greene, Christine; Williams, Kamille D.; Salvador, Tolani K.; Bertke, Jeffery A.; Cundari, Thomas R.; Warren, Timothy H.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	27
Pages of publication	9112 - 9115
a	11.6396 ± 0.0006 Å
b	25.554 ± 0.0015 Å
c	12.6371 ± 0.0008 Å
α	90°
β	115.688 ± 0.003°
γ	90°
Cell volume	3387.3 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0569
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for significantly intense reflections	0.068
Weighted residual factors for all reflections included in the refinement	0.0743
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
200666 (current)	2017-09-12	cif/ Updating files of 4126246, 4126247, 4126248 Original log message: Adding full bibliography for 4126246--4126248.cif.	4126248.cif
198259	2017-06-30	cif/ Adding structures of 4126248 via cif-deposit CGI script.	4126248.cif