Crystallography Open Database

Information card for entry 4126224

Preview

Coordinates	4126224.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	mke005
Formula	C44 H51 Cu2 F6 N8 O8.5 S2
Calculated formula	C44 H51 Cu2 F6 N8 O8.5 S2
SMILES	[Cu]123([OH][Cu]45([OH]1)[n]1ccccc1C[N]5(Cc1[n]4c(ccc1)C)Cc1nc(ccc1)C)[n]1ccccc1C[N]3(Cc1[n]2c(ccc1)C)Cc1nc(ccc1)C.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.O(CC)CC
Title of publication	Electrocatalytic Water Oxidation by a Homogeneous Copper Catalyst Disfavors Single-Site Mechanisms.
Authors of publication	Koepke, Sara J.; Light, Kenneth M.; VanNatta, Peter E.; Wiley, Keaton M.; Kieber-Emmons, Matthew T
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	25
Pages of publication	8586 - 8600
a	14.5045 ± 0.0008 Å
b	32.977 ± 0.002 Å
c	20.6961 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	9899.3 ± 1 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	7
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0482
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.0912
Weighted residual factors for all reflections included in the refinement	0.0959
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
251896 (current)	2020-05-08	cif/4 Fixing Z values and formulae	4126224.cif
200669	2017-09-12	cif/ Updating files of 4126224 Original log message: Adding full bibliography for 4126224.cif.	4126224.cif
197857	2017-06-16	cif/ Adding structures of 4126224 via cif-deposit CGI script.	4126224.cif