Crystallography Open Database

Information card for entry 4083422

Preview

Coordinates	4083422.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H47 Cl2 O P3 Ru Si
Calculated formula	C56 H47 Cl2 O P3 Ru Si
SMILES	[Ru]12(Cl)(Cl)([P](c3ccccc3)(c3ccccc3)c3ccccc3)[P](c3cccc4[Si](c5c([O]2c34)c([P]1(c1ccccc1)c1ccccc1)ccc5)(C)C)(c1ccccc1)c1ccccc1
Title of publication	Catalytic Activity and Fluxional Behavior of Complexes Based on RuHCl(CO)(PPh3)3and Xantphos-Type Ligands
Authors of publication	Pingen, Dennis; Lebl, Tomas; Lutz, Martin; Nichol, Gary S.; Kamer, Paul C. J.; Vogt, Dieter
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	11
Pages of publication	2798
a	10.2981 ± 0.0009 Å
b	24.6265 ± 0.0011 Å
c	18.6896 ± 0.001 Å
α	90°
β	102.493 ± 0.007°
γ	90°
Cell volume	4627.6 ± 0.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0933
Residual factor for significantly intense reflections	0.0634
Weighted residual factors for significantly intense reflections	0.1225
Weighted residual factors for all reflections included in the refinement	0.1339
Goodness-of-fit parameter for all reflections included in the refinement	1.101
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178723 (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 4/08/34.	4083422.cif
119258	2014-07-05	cif/ Updating files of 4083421, 4083422 Original log message: Adding full bibliography for 4083421--4083422.cif.	4083422.cif
114650	2014-05-29	cif/ Adding structures of 4083421, 4083422 via cif-deposit CGI script.	4083422.cif