Crystallography Open Database

Information card for entry 4081082

Preview

Coordinates	4081082.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H36 N2 O5 Pd2 Ru2
Calculated formula	C42 H36 N2 O5 Pd2 Ru2
Title of publication	Regioselective Cyclometalation of Planar Chiral Pyridine and Oxazoline Derivatives:peri- versusortho-C‒H Functionalization
Authors of publication	Mercier, Audrey; Wagschal, Simon; Guénée, Laure; Besnard, Céline; Kündig, E. Peter
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	14
Pages of publication	3932
a	11.51 ± 0.0007 Å
b	17.971 ± 0.001 Å
c	18.1919 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	3762.9 ± 0.4 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0464
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.1202
Weighted residual factors for all reflections included in the refinement	0.1213
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
178699 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/10.	4081082.cif
87989	2013-08-27	cif/ Adding structures of 4081082 via cif-deposit CGI script.	4081082.cif