Crystallography Open Database

Information card for entry 4508379

Preview

Coordinates	4508379.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H36 Cu4 F12 N8 O16 S4
Calculated formula	C44 H36 Cu4 F12 N8 O16 S4
SMILES	[Cu]123([n]4c(c5[n]3cccc5)cccc4)[OH]([Cu]3([n]4c(c5[n]3cccc5)cccc4)[OH]1)[Cu]13([n]4c(c5[n]3cccc5)cccc4)[OH][Cu]3([n]4c(c5[n]3cccc5)cccc4)[OH]21.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Copper/TEMPO-Catalyzed Aerobic Alcohol Oxidation: Mechanistic Assessment of Different Catalyst Systems
Authors of publication	Hoover, Jessica M.; Ryland, Bradford L.; Stahl, Shannon S.
Journal of publication	ACS Catalysis
Year of publication	2013
Journal volume	3
Journal issue	11
Pages of publication	2599
a	25.452 ± 0.004 Å
b	13.8983 ± 0.0017 Å
c	15.856 ± 0.003 Å
α	90°
β	104.624 ± 0.007°
γ	90°
Cell volume	5427.2 ± 1.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0554
Residual factor for significantly intense reflections	0.0363
Weighted residual factors for significantly intense reflections	0.0827
Weighted residual factors for all reflections included in the refinement	0.0919
Goodness-of-fit parameter for all reflections included in the refinement	0.995
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4508379.cif
89693	2013-11-10	cif/ Adding structures of 4508379 via cif-deposit CGI script.	4508379.cif