Crystallography Open Database

Information card for entry 4103727

Preview

Coordinates	4103727.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H55 Cl N2 O P2 Ru
Calculated formula	C56 H55 Cl N2 O P2 Ru
Title of publication	Experimental and Computational Investigation of C-N Bond Activation in Ruthenium N-Heterocyclic Carbene Complexes
Authors of publication	L. Jonas L. Häller; Michael J. Page; Stefan Erhardt; Stuart A. Macgregor; Mary F. Mahon; M. Abu Naser; Andrea Vélez; Michael K. Whittlesey
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	18408 - 18416
a	11.497 ± 0.0001 Å
b	13.084 ± 0.0002 Å
c	17.31 ± 0.0002 Å
α	75.317 ± 0.001°
β	75.635 ± 0.001°
γ	87.905 ± 0.001°
Cell volume	2439.14 ± 0.05 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0467
Residual factor for significantly intense reflections	0.0324
Weighted residual factors for significantly intense reflections	0.0735
Weighted residual factors for all reflections included in the refinement	0.08
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
178783 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/37.	4103727.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4103727.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4103727.cif
26770	2011-09-25	../uploads/cif-deposit/cod/cif Adding structures of 4103727 via cif-deposit CGI script.	4103727.cif