Crystallography Open Database

Information card for entry 7218767

Preview

Coordinates	7218767.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28.75 H41.5 Cl7.5 Cu4 N8 O
Calculated formula	C28 H40 Cl6 Cu4 N8 O
SMILES	[Cu]123([Cl][Cu]45([Cl][Cu]6([Cl]1)([Cl][Cu]([Cl]4)([Cl]2)([O]356)[n]1ccc(N(C)C)cc1)[n]1ccc(N(C)C)cc1)[n]1ccc(N(C)C)cc1)[n]1ccc(N(C)C)cc1
Title of publication	Mild, green copper/4-dimethylaminopyridine catalysed aerobic oxidation of alcohols mediated by nitroxyl radicals in water
Authors of publication	Zhang, Guoqi; Yang, Chengxiong; Liu, E.; Li, Li; Golen, James A.; Rheingold, Arnold L.
Journal of publication	RSC Adv.
Year of publication	2014
a	22.6652 ± 0.0013 Å
b	22.263 ± 0.0013 Å
c	19.2193 ± 0.0011 Å
α	90°
β	92.319 ± 0.002°
γ	90°
Cell volume	9690 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0426
Residual factor for significantly intense reflections	0.0286
Weighted residual factors for significantly intense reflections	0.0668
Weighted residual factors for all reflections included in the refinement	0.0707
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7218767.cif
127298	2014-11-13	cif/ Adding structures of 7218767 via cif-deposit CGI script.	7218767.cif