Crystallography Open Database

Information card for entry 4089152

Preview

Coordinates	4089152.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Ru-4j
Formula	C45 H65 N2 O5 P Ru S2
Calculated formula	C45 H65 N2 O5 P Ru S2
SMILES	[Ru]1(Sc2ccccc2S1)([P](OC(C)C)(OC(C)C)OC(C)C)(=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)=Cc1ccccc1.CO.CO
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	12.3815 ± 0.0006 Å
b	21.8053 ± 0.0011 Å
c	16.5924 ± 0.0009 Å
α	90°
β	97.319 ± 0.003°
γ	90°
Cell volume	4443.2 ± 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0326
Residual factor for significantly intense reflections	0.0285
Weighted residual factors for significantly intense reflections	0.0736
Weighted residual factors for all reflections included in the refinement	0.0761
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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.	4089152.cif