Crystallography Open Database

Information card for entry 4125836

Preview

Coordinates	4125836.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H7 Cl4 Cu F6 N3 O2
Calculated formula	C17 H7 Cl4 Cu F6 N3 O2
SMILES	C1(C=C(C(F)(F)F)N([Cu]2(N1c1c(cccc1Cl)Cl)ON=[O]2)c1c(cccc1Cl)Cl)C(F)(F)F
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	12.5124 ± 0.0008 Å
b	9.5784 ± 0.0006 Å
c	18.2174 ± 0.0012 Å
α	90°
β	94.815 ± 0.002°
γ	90°
Cell volume	2175.6 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0315
Residual factor for significantly intense reflections	0.0271
Weighted residual factors for significantly intense reflections	0.0649
Weighted residual factors for all reflections included in the refinement	0.0667
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
193190 (current)	2017-03-04	cif/ Adding structures of 4125836 via cif-deposit CGI script.	4125836.cif