Crystallography Open Database

Information card for entry 4128496

Preview

Coordinates	4128496.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H53 N O8 P2 Ru
Calculated formula	C23 H53 N O8 P2 Ru
SMILES	C(#[O])[RuH]12(C#[O])[NH](CC[P]1(C(C)(C)C)C(C)(C)C)CC[P]2(C(C)(C)C)C(C)(C)C.C(=O)([O-])O.O.O.O
Title of publication	Mechanistic Insights into Ruthenium-Pincer-Catalyzed Amine-Assisted Homogeneous Hydrogenation of CO<sub>2</sub> to Methanol.
Authors of publication	Kar, Sayan; Sen, Raktim; Kothandaraman, Jotheeswari; Goeppert, Alain; Chowdhury, Ryan; Munoz, Socrates B.; Haiges, Ralf; Prakash, G. K. Surya
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	7
Pages of publication	3160 - 3170
a	12.463 ± 0.007 Å
b	15.073 ± 0.008 Å
c	32.221 ± 0.017 Å
α	90°
β	90°
γ	90°
Cell volume	6053 ± 6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.1084
Residual factor for significantly intense reflections	0.0621
Weighted residual factors for significantly intense reflections	0.1214
Weighted residual factors for all reflections included in the refinement	0.1368
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
221580 (current)	2019-11-03	cif/ Adding structures of 4128496 via cif-deposit CGI script.	4128496.cif