Crystallography Open Database

Information card for entry 4514625

Preview

Coordinates	4514625.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H45 F6 N O6 P4 Ru S2
Calculated formula	C46 H45 F6 N O6 P4 Ru S2
SMILES	[Ru]123([P](CC[P]3(CC[P]1(c1ccccc1)c1ccccc1)CC[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([N]#CC)OS(=O)(=O)C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Acid-Assisted Hydrogenation of CO2 to Methanol in a Homogeneous Catalytic Cascade System
Authors of publication	Chu, Wan-Yi; Culakova, Zuzana; Wang, Bernie T.; Goldberg, Karen I.
Journal of publication	ACS Catalysis
Year of publication	2019
Journal volume	9
Journal issue	10
Pages of publication	9317
a	17.445 ± 0.003 Å
b	19.175 ± 0.003 Å
c	28.449 ± 0.004 Å
α	90°
β	95.41 ± 0.009°
γ	90°
Cell volume	9474 ± 3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0587
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.0836
Weighted residual factors for all reflections included in the refinement	0.0938
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
219810 (current)	2019-10-28	cif/ Adding structures of 4514625 via cif-deposit CGI script.	4514625.cif