Crystallography Open Database

Information card for entry 4129089

Preview

Coordinates	4129089.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H56 Cl2 N2 O10 Ru
Calculated formula	C42 H56 Cl2 N2 O10 Ru
SMILES	[Ru]12345(Cl)(Cl)[n]6c([c]75[c]4([c]43[c]2(c2[n]1cccc2C)cc(OC)cc4)ccc(c7)OC)c(C)ccc6.O1CCOCC1.O1CCOCC1.O1CCOCC1.O1CCOCC1
Title of publication	Ruthenium-Catalyzed Reductive Cleavage of Unstrained Aryl-Aryl Bonds: Reaction Development and Mechanistic Study.
Authors of publication	Zhu, Jun; Chen, Peng-Hao; Lu, Gang; Liu, Peng; Dong, Guangbin
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	46
Pages of publication	18630 - 18640
a	10.7706 ± 0.0006 Å
b	12.8085 ± 0.0007 Å
c	15.9271 ± 0.0009 Å
α	96.76 ± 0.002°
β	104.61 ± 0.002°
γ	94.684 ± 0.002°
Cell volume	2097.2 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0479
Residual factor for significantly intense reflections	0.0319
Weighted residual factors for significantly intense reflections	0.0605
Weighted residual factors for all reflections included in the refinement	0.0647
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
246556 (current)	2020-01-04	cif/ Updating files of 4129089 Original log message: Adding full bibliography for 4129089.cif.	4129089.cif
227678	2019-11-13	cif/ Adding structures of 4129089 via cif-deposit CGI script.	4129089.cif