Crystallography Open Database

Information card for entry 4074736

Preview

Coordinates	4074736.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H50 B Cl2 N2 P Ru
Calculated formula	C54 H50 B Cl2 N2 P Ru
SMILES	[Ru]12345(Cl)(Cl)([P](c6ccccc6)(c6ccccc6)c6ccccc6)[c]6([cH]5[cH]4[cH]3[cH]2[cH]16)CCn1c[n+](cc1)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Synthesis of Imidazolium-Tethered Ruthenium(II)-Arene Complexes and Their Application in Biphasic Catalysis
Authors of publication	Geldbach, Tilmann J.; Laurenczy, Gábor; Scopelliti, Rosario; Dyson, Paul J.
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	3
Pages of publication	733
a	10.045 ± 0.0017 Å
b	14.974 ± 0.003 Å
c	16.593 ± 0.004 Å
α	107.298 ± 0.019°
β	101.259 ± 0.017°
γ	99.948 ± 0.016°
Cell volume	2265 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0991
Residual factor for significantly intense reflections	0.0596
Weighted residual factors for significantly intense reflections	0.1415
Weighted residual factors for all reflections included in the refinement	0.1603
Goodness-of-fit parameter for all reflections included in the refinement	0.903
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
178636 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/47.	4074736.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4074736.cif
87351	2013-08-12	smi/4: Adding SMILES for purely organic compounds (no brackets) in subdir 4	4074736.cif
48736	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4074736 via cif-deposit CGI script.	4074736.cif