Crystallography Open Database

Information card for entry 1566665

Preview

Coordinates	1566665.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H48 Cl N4 O2 P3 Ru
Calculated formula	C51 H48 Cl N4 O2 P3 Ru
SMILES	c1([P]([RuH]23([P](Nc4[n]3c(N[P]2(c2ccccc2)c2ccccc2)ccc4)(c2ccccc2)c2ccccc2)C#[O])(c2ccccc2)c2ccccc2)ccccc1.[Cl-].O=CN(C)C
Title of publication	Two step activation of Ru-PN3P pincer catalysts for CO2 hydrogenation
Authors of publication	Tossaint, Alex S.; Rebreyend, Christophe; Sinha, Vivek; Weber, Manuela; Canossa, Stefano; Pidko, Evgeny A.; Filonenko, Georgy A.
Journal of publication	Catalysis Science & Technology
Year of publication	2022
Journal volume	12
Journal issue	9
Pages of publication	2972 - 2977
a	25.849 ± 0.005 Å
b	19.5041 ± 0.0003 Å
c	21.0152 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	10595 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0343
Residual factor for significantly intense reflections	0.0277
Weighted residual factors for significantly intense reflections	0.0673
Weighted residual factors for all reflections included in the refinement	0.0704
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
275779 (current)	2022-06-06	cif/ Updating files of 1566663, 1566664, 1566665 Original log message: Adding full bibliography for 1566663--1566665.cif.	1566665.cif
273870	2022-03-22	cif/ Adding structures of 1566663, 1566664, 1566665 via cif-deposit CGI script.	1566665.cif