Crystallography Open Database

Information card for entry 4129226

Preview

Coordinates	4129226.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C82 H48 B2 Cu2 F40 N6 O6
Calculated formula	C82 H48 B2 Cu2 F40 N6 O6
SMILES	[B-](c1c(F)c(F)c(F)c(c1F)F)(c1c(c(F)c(c(c1F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(F)c(F)c(F)c(F)c1F.c1cc(cc2[n]1[Cu]13([n]4c(cc(OC)cc4)CC[N]1(CC2)C)[OH][Cu]12([n]4ccc(cc4CC[N]1(C)CCc1[n]2ccc(OC)c1)OC)[OH]3)OC.[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F
Title of publication	Substrate oxidation by copper-dioxygen adducts: mechanistic considerations.
Authors of publication	Shearer, Jason; Zhang, Christiana Xin; Zakharov, Lev N.; Rheingold, Arnold L.; Karlin, Kenneth D.
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Journal issue	15
Pages of publication	5469 - 5483
a	11.0861 ± 0.0005 Å
b	12.1285 ± 0.0005 Å
c	16.1999 ± 0.0007 Å
α	68.696 ± 0.001°
β	81.587 ± 0.001°
γ	88.82 ± 0.001°
Cell volume	2006.27 ± 0.15 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0407
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.0985
Weighted residual factors for all reflections included in the refinement	0.1026
Goodness-of-fit parameter for all reflections included in the refinement	0.987
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
240008 (current)	2019-11-25	cif/ Adding structures of 4129226 via cif-deposit CGI script.	4129226.cif