Crystallography Open Database

Information card for entry 4089147

Preview

Coordinates	4089147.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Ru-4c
Formula	C45 H53 N3 O3 Ru S3
Calculated formula	C45 H53 N3 O3 Ru S3
SMILES	[Ru]12(Sc3ccccc3S1)([O](c1c(C=2)cc(S(=O)(=O)N(C)C)cc1)C(C)C)=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.c1ccccc1
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	18.6401 ± 0.0006 Å
b	17.0928 ± 0.0005 Å
c	26.7711 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	8529.6 ± 0.5 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	0.0318
Residual factor for significantly intense reflections	0.0271
Weighted residual factors for significantly intense reflections	0.0686
Weighted residual factors for all reflections included in the refinement	0.0722
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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.	4089147.cif