Crystallography Open Database

Information card for entry 4112811

Preview

Coordinates	4112811.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H60 Cl10 Cu4 N8 O
Calculated formula	C32 H60 Cl10 Cu4 N8 O
Title of publication	Aerobic Oxidation of 2,3,6-Trimethylphenol to Trimethyl-1,4-benzoquinone with Copper(II) Chloride as Catalyst in Ionic Liquid and Structure of the Active Species
Authors of publication	Hongjian Sun; Klaus Harms; Joerg Sundermeyer
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	9550 - 9551
a	35.02 ± 0.002 Å
b	16.6352 ± 0.0006 Å
c	19.7332 ± 0.0012 Å
α	90°
β	119.852 ± 0.004°
γ	90°
Cell volume	9970.5 ± 1 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
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	0.0862
Residual factor for significantly intense reflections	0.0695
Weighted residual factors for significantly intense reflections	0.1317
Weighted residual factors for all reflections included in the refinement	0.1359
Goodness-of-fit parameter for all reflections included in the refinement	1.245
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
178899 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/28.	4112811.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112811.cif
65227	2012-09-05	cif/ Adding structures of 4112811 via cif-deposit CGI script.	4112811.cif