Crystallography Open Database

Information card for entry 4087496

Preview

Coordinates	4087496.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H49 Cl2 N2 O1.5 Ru
Calculated formula	C34 H49 Cl2 N2 O1.5 Ru
SMILES	[Ru]1(Cl)(Cl)([O](c2c(C=1)cccc2)C(C)C)=C1N(CCN1c1c(cc(cc1C)C)C)C[C@@H]1CC[C@H]2C[C@@H]1C2(C)C.O(CC)CC
Title of publication	Cyclometalated Z-Selective Ruthenium Metathesis Catalysts with Modified N-Chelating Groups
Authors of publication	Herbert, Myles B.; Suslick, Benjamin A.; Liu, Peng; Zou, Lufeng; Dornan, Peter K.; Houk, K. N.; Grubbs, Robert H.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	12
Pages of publication	2858
a	17.9034 ± 0.0005 Å
b	10.1304 ± 0.0003 Å
c	18.8525 ± 0.0005 Å
α	90°
β	90.6059 ± 0.0009°
γ	90°
Cell volume	3419.06 ± 0.17 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0263
Residual factor for significantly intense reflections	0.0255
Weighted residual factors for significantly intense reflections	0.06
Weighted residual factors for all reflections included in the refinement	0.0603
Goodness-of-fit parameter for all reflections included in the refinement	1.122
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
236821 (current)	2019-11-24	cif/ Adding structures of 4087491, 4087492, 4087493, 4087494, 4087495, 4087496 via cif-deposit CGI script.	4087496.cif