Crystallography Open Database

Information card for entry 4086054

Preview

Coordinates	4086054.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H18.91 Br3 Cu2.09 N2
Calculated formula	C21 H18.907 Br3 Cu2.093 N2
Title of publication	Mechanistic Elucidation of the Arylation of Non-SpectatorN-Heterocyclic Carbenes at Copper Using a Combined Experimental and Computational Approach
Authors of publication	Williams, Thomas J.; Bray, Joshua T. W.; Lake, Benjamin R. M.; Willans, Charlotte E.; Rajabi, Nasir A.; Ariafard, Alireza; Manzini, Chiara; Bellina, Fabio; Whitwood, Adrian C.; Fairlamb, Ian J. S.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	14
Pages of publication	3497
a	20.7826 ± 0.0007 Å
b	14.9253 ± 0.0004 Å
c	6.9568 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2157.91 ± 0.11 Å³
Cell temperature	110 ± 0.1 K
Ambient diffraction temperature	110 ± 0.1 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0624
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.0854
Weighted residual factors for all reflections included in the refinement	0.0927
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
152903 (current)	2015-08-05	cif/ Updating files of 4086051, 4086052, 4086053, 4086054, 4086055, 4086056, 4086057, 4086058 Original log message: Adding full bibliography for 4086051--4086058.cif.	4086054.cif
141539	2015-07-10	cif/ Adding structures of 4086051, 4086052, 4086053, 4086054, 4086055, 4086056, 4086057, 4086058 via cif-deposit CGI script.	4086054.cif