Crystallography Open Database

Information card for entry 1557354

Preview

Coordinates	1557354.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H37 Cl2 N O P2 Ru S
Calculated formula	C35 H37 Cl2 N O P2 Ru S
SMILES	[Ru]12([S](CC[NH]2CCP(=[O]1)(c1ccccc1)c1ccccc1)C)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(Cl)Cl
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	12.599 ± 0.003 Å
b	9.671 ± 0.002 Å
c	27.353 ± 0.006 Å
α	90°
β	98.957 ± 0.002°
γ	90°
Cell volume	3292.2 ± 1.3 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	8
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	0.0485
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.0777
Weighted residual factors for all reflections included in the refinement	0.0823
Goodness-of-fit parameter for all reflections included in the refinement	1.177
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.	1557354.cif