Crystallography Open Database

Information card for entry 1557357

Preview

Coordinates	1557357.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H39 Cl2 N O P2 Ru S
Calculated formula	C40 H39 Cl2 N O P2 Ru S
SMILES	[Ru]12(Cl)(Cl)([P](c3ccccc3)(c3ccccc3)c3ccccc3)[S](CC[NH]2CCP(=[O]1)(c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	Engineering Catalysts for Selective Ester Hydrogenation
Authors of publication	Dub, Pavel A.; Batrice, Rami J.; Gordon, John C.; Scott, Brian L.; Minko, Yury; Schmidt, Jurgen G.; Williams, Robert F.
Journal of publication	Organic Process Research & Development
Year of publication	2020
a	10.2315 ± 0.0019 Å
b	22.51 ± 0.004 Å
c	31.197 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	7185 ± 2 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	8
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	0.0394
Residual factor for significantly intense reflections	0.0299
Weighted residual factors for significantly intense reflections	0.0698
Weighted residual factors for all reflections included in the refinement	0.0734
Goodness-of-fit parameter for all reflections included in the refinement	1.167
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
248352 (current)	2020-02-21	cif/ Adding structures of 1557354, 1557355, 1557356, 1557357, 1557358, 1557359 via cif-deposit CGI script.	1557357.cif