Crystallography Open Database

Information card for entry 4517552

Preview

Coordinates	4517552.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H43 Cl4 N3 O Ru S
Calculated formula	C37 H43 Cl4 N3 O Ru S
SMILES	[Ru]1([S](=O)(c2c(C=1)cccc2)c1ccc(N(C)C)cc1)(Cl)(Cl)=C1N(c2c(C)cc(cc2C)C)CCN1c1c(C)cc(cc1C)C.ClCCl
Title of publication	Imposing Latency in Ruthenium Sulfoxide-Chelated Benzylidenes: Expanding Opportunities for Thermal and Photoactivation in Olefin Metathesis
Authors of publication	Segalovich-Gerendash, Gal; Rozenberg, Illya; Alassad, Nebal; Nechmad, Noy B.; Goldberg, Israel; Kozuch, Sebastian; Lemcoff, N. Gabriel
Journal of publication	ACS Catalysis
Year of publication	2020
Pages of publication	4827
a	10.081 ± 0.0006 Å
b	26.6065 ± 0.0012 Å
c	14.0765 ± 0.0007 Å
α	90°
β	105.018 ± 0.003°
γ	90°
Cell volume	3646.6 ± 0.3 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0472
Residual factor for significantly intense reflections	0.0339
Weighted residual factors for significantly intense reflections	0.0734
Weighted residual factors for all reflections included in the refinement	0.08
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
250505 (current)	2020-04-09	cif/ Adding structures of 4517552 via cif-deposit CGI script.	4517552.cif