Crystallography Open Database

Information card for entry 4106131

Preview

Coordinates	4106131.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H44 Cl2 N2 O Ru
Calculated formula	C37 H44 Cl2 N2 O Ru
SMILES	[Ru]1(Cl)(Cl)([O](c2c(C=1)cccc2)C(C)C)=C1N(CCN1c1c(cccc1C(C)C)C(C)C)[C@H](c1c2ccccc2ccc1)C
Title of publication	Highly Selective Ruthenium Metathesis Catalysts for Ethenolysis
Authors of publication	Renee M. Thomas; Benjamin K. Keitz; Timothy M. Champagne; Robert H. Grubbs
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	7490 - 7496
a	10.4912 ± 0.0004 Å
b	12.2508 ± 0.0005 Å
c	13.7547 ± 0.0005 Å
α	90°
β	105.157 ± 0.002°
γ	90°
Cell volume	1706.33 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0351
Residual factor for significantly intense reflections	0.027
Weighted residual factors for significantly intense reflections	0.039
Weighted residual factors for all reflections included in the refinement	0.0399
Goodness-of-fit parameter for all reflections included in the refinement	1.115
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4106131.html