Crystallography Open Database

Information card for entry 4126247

Preview

Coordinates	4126247.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[Me2NNF6]CuONC6F5
Formula	C27 H19 Cu F11 N3 O
Calculated formula	C27 H19 Cu F11 N3 O
SMILES	[Cu]12(N(C(=CC(=[N]1c1c(cccc1C)C)C(F)(F)F)C(F)(F)F)c1c(cccc1C)C)[O]=[N]2c1c(F)c(F)c(F)c(F)c1F
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	8.1196 ± 0.0009 Å
b	11.6482 ± 0.0013 Å
c	14.8107 ± 0.0017 Å
α	77.997 ± 0.002°
β	86.159 ± 0.002°
γ	75.192 ± 0.002°
Cell volume	1324.5 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0459
Residual factor for significantly intense reflections	0.0363
Weighted residual factors for significantly intense reflections	0.0905
Weighted residual factors for all reflections included in the refinement	0.0942
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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.	4126247.cif
198258	2017-06-30	cif/ Adding structures of 4126247 via cif-deposit CGI script.	4126247.cif