Crystallography Open Database

Information card for entry 4514624

Preview

Coordinates	4514624.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H43 F3 O4 P4 Ru S
Calculated formula	C44 H43 F3 O4 P4 Ru S
SMILES	[RuH]123([P](CC[P]3(CC[P]1(c1ccccc1)c1ccccc1)CC[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)C#[O].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	23.1713 ± 0.0011 Å
b	14.6301 ± 0.0007 Å
c	24.6604 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	8359.8 ± 0.7 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
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	0.0482
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.0606
Weighted residual factors for all reflections included in the refinement	0.0661
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
219809 (current)	2019-10-28	cif/ Adding structures of 4514624 via cif-deposit CGI script.	4514624.cif