Crystallography Open Database

Information card for entry 4089154

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Coordinates	4089154.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Ru-4l
Formula	C37 H40 Cl2 N2 O2 Ru S2
Calculated formula	C37 H40 Cl2 N2 O2 Ru S2
SMILES	[Ru]12(Sc3ccccc3S1)([O]=C(OC)c1c(C=2)cccc1)=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.C(Cl)Cl
Title of publication	Pentacoordinate Ruthenium(II) Catecholthiolate and Mercaptophenolate Catalysts for Olefin Metathesis: Anionic Ligand Exchange and Ease of Initiation
Authors of publication	Mikus, Malte S.; Torker, Sebastian; Xu, Chaofan; Li, Bo; Hoveyda, Amir H.
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	22
Pages of publication	3878
a	11.7665 ± 0.0008 Å
b	19.2833 ± 0.0012 Å
c	16.3423 ± 0.001 Å
α	90°
β	106.755 ± 0.002°
γ	90°
Cell volume	3550.6 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0334
Residual factor for significantly intense reflections	0.0328
Weighted residual factors for significantly intense reflections	0.0928
Weighted residual factors for all reflections included in the refinement	0.0935
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
238010 (current)	2019-11-24	cif/ Adding structures of 4089147, 4089148, 4089149, 4089150, 4089151, 4089152, 4089153, 4089154, 4089155, 4089156, 4089157, 4089158, 4089159, 4089160, 4089161, 4089162 via cif-deposit CGI script.	4089154.cif