Crystallography Open Database

Information card for entry 4117311

Preview

Coordinates	4117311.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Ru(3b-H)(PNNP)](PF6)
Formula	C53 H49 Cl4 F6 N2 O3 P3 Ru
Calculated formula	C53 H49 Cl4 F6 N2 O3 P3 Ru
Title of publication	Asymmetric Diels-Alder and Ficini Reactions with Alkylidene β-Ketoesters Catalyzed by Chiral Ruthenium PNNP Complexes: Mechanistic Insight
Authors of publication	Christoph Schotes; Martin Althaus; Raphael Aardoom; Antonio Mezzetti
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	1331 - 1343
a	13.3663 ± 0.0009 Å
b	14.6427 ± 0.001 Å
c	14.7977 ± 0.001 Å
α	79.809 ± 0.001°
β	70.191 ± 0.001°
γ	73.345 ± 0.001°
Cell volume	2600.2 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0544
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.099
Weighted residual factors for all reflections included in the refinement	0.1043
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
178944 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/73.	4117311.cif
74381	2013-02-26	cif/ Adding structures of 4117311 via cif-deposit CGI script.	4117311.cif