Crystallography Open Database

Information card for entry 4125837

Preview

Coordinates	4125837.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H16 Cl8 Cu2 F12 N4 O2
Calculated formula	C34 H16 Cl8 Cu2 F12 N4 O2
SMILES	C1(=CC(=[N](c2c(cccc2Cl)Cl)[Cu]2(N1c1c(cccc1Cl)Cl)[OH][Cu]1(N(C(=CC(=[N]1c1c(cccc1Cl)Cl)C(F)(F)F)C(F)(F)F)c1c(cccc1Cl)Cl)[OH]2)C(F)(F)F)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	12.4145 ± 0.0003 Å
b	17.6411 ± 0.0004 Å
c	18.8543 ± 0.0005 Å
α	90°
β	98.815 ± 0.002°
γ	90°
Cell volume	4080.42 ± 0.17 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	0.04
Residual factor for significantly intense reflections	0.0281
Weighted residual factors for significantly intense reflections	0.0658
Weighted residual factors for all reflections included in the refinement	0.0692
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
193191 (current)	2017-03-04	cif/ Adding structures of 4125837 via cif-deposit CGI script.	4125837.cif