Crystallography Open Database

Information card for entry 4089159

Preview

Coordinates	4089159.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Ru-4r
Formula	C44 H47 Cl2 N3 Ru S2
Calculated formula	C44 H47 Cl2 N3 Ru S2
SMILES	C(#[N]c1c(cccc1C)C)[Ru]1(=C2N(CCN2c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)(=Cc2ccccc2)Sc2ccccc2S1.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	17.8536 ± 0.0006 Å
b	21.0427 ± 0.0006 Å
c	21.5515 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	8096.6 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1043
Residual factor for significantly intense reflections	0.0613
Weighted residual factors for significantly intense reflections	0.1489
Weighted residual factors for all reflections included in the refinement	0.1721
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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.	4089159.cif