Crystallography Open Database

Information card for entry 4125838

Preview

Coordinates	4125838.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H15 Cl4 Cu F6 N3 O3
Calculated formula	C21 H15 Cl4 Cu F6 N3 O3
SMILES	[Cu]12([O]=NO1)([O]1CCCC1)N(C(=CC(=[N]2c1c(Cl)cccc1Cl)C(F)(F)F)C(F)(F)F)c1c(Cl)cccc1Cl
Title of publication	Copper(II) Activation of Nitrite: Nitrosation of Nucleophiles and Generation of NO by Thiols.
Authors of publication	Kundu, Subrata; Kim, William Y.; Bertke, Jeffery A.; Warren, Timothy H.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	3
Pages of publication	1045 - 1048
a	8.0134 ± 0.0005 Å
b	11.9127 ± 0.0007 Å
c	13.9735 ± 0.0008 Å
α	102.98 ± 0.001°
β	91.754 ± 0.001°
γ	101.233 ± 0.001°
Cell volume	1271.08 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0256
Residual factor for significantly intense reflections	0.0235
Weighted residual factors for significantly intense reflections	0.0589
Weighted residual factors for all reflections included in the refinement	0.0599
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
193192 (current)	2017-03-04	cif/ Adding structures of 4125838 via cif-deposit CGI script.	4125838.cif