Crystallography Open Database

Information card for entry 4125389

Preview

Coordinates	4125389.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[Cl2NNF6]Cu(tBuBnSSBntBu)
Formula	C39 H37 Cl4 Cu F6 N2 S2
Calculated formula	C39 H37 Cl4 Cu F6 N2 S2
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	17.9172 ± 0.0011 Å
b	17.5654 ± 0.001 Å
c	25.9568 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	8169.2 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0474
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.0689
Weighted residual factors for all reflections included in the refinement	0.0726
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
193524 (current)	2017-03-04	cif/ Updating files of 4125387, 4125388, 4125389 Original log message: Adding full bibliography for 4125387--4125389.cif.	4125389.cif
189618	2017-01-01	cif/ Adding structures of 4125389 via cif-deposit CGI script.	4125389.cif