Crystallography Open Database

Information card for entry 7134741

Preview

Coordinates	7134741.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[Cp*Ru(DBU)(NCCH3)2][PF6]
Formula	C27 H47 F6 N4 O P Ru
Calculated formula	C27 H47 F6 N4 O P Ru
Title of publication	DBU as Base and Ligand in Phosphine-free Ruthenium Complexes for Hydrogenation of CO2
Authors of publication	Preston, Andrew Z.; Phearman, Alexander S.; Quiroz, Manuel; Flowers, Sarah E.; Devi, Nilakshi; Zall, Christopher M.; Wiedner, Eric S.; Appel, Aaron M.; Linehan, John C.
Journal of publication	Chemical Communications
Year of publication	2025
a	12.1425 ± 0.0007 Å
b	10.9767 ± 0.0006 Å
c	24.5384 ± 0.0013 Å
α	90°
β	99.738 ± 0.002°
γ	90°
Cell volume	3223.5 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.0738
Residual factor for significantly intense reflections	0.057
Weighted residual factors for significantly intense reflections	0.1237
Weighted residual factors for all reflections included in the refinement	0.1348
Goodness-of-fit parameter for all reflections included in the refinement	1.191
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
300134 (current)	2025-06-20	cif/ Adding structures of 7134741 via cif-deposit CGI script.	7134741.cif