Crystallography Open Database

Information card for entry 4133964

Preview

Coordinates	4133964.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[mCH]CuCl(ClO4)2
Formula	C35 H49 Cl3 Cu N6 O11
Calculated formula	C35 H49 Cl3 Cu N6 O11
Title of publication	Phenol Reduces Nitrite to NO at Copper(II): Role of a Proton-Responsive Outer Coordination Sphere in Phenol Oxidation.
Authors of publication	Mondal, Aditesh; Reddy, Kiran P.; Bertke, Jeffery A.; Kundu, Subrata
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
Journal volume	142
Journal issue	4
Pages of publication	1726 - 1730
a	13.007 ± 0.004 Å
b	16.788 ± 0.005 Å
c	18.574 ± 0.006 Å
α	90°
β	103.666 ± 0.009°
γ	90°
Cell volume	3941 ± 2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0746
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for significantly intense reflections	0.1067
Weighted residual factors for all reflections included in the refinement	0.1219
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
247532 (current)	2020-02-04	cif/ Updating files of 4133963, 4133964, 4133965, 4133966 Original log message: Adding full bibliography for 4133963--4133966.cif.	4133964.cif
246884	2020-01-16	cif/ Adding structures of 4133964 via cif-deposit CGI script.	4133964.cif