Crystallography Open Database

Information card for entry 4119926

4119925 << 4119926 >> 4119927

Preview

Coordinates	4119926.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H33 B Cl2 P2 Ru
Calculated formula	C42 H33 B Cl2 P2 Ru
SMILES	[Ru]1234567(Cl)[P](c8c(cccc8)[B](Cl)([c]82[cH]3[cH]4[cH]5[cH]6[cH]78)c2c([P]1(c1ccccc1)c1ccccc1)cccc2)(c1ccccc1)c1ccccc1
Title of publication	A Ru-η6-Arene Complex as a C-Based Lewis Acid in the Activation of Hydrogen and Hydrogenation Catalysis
Authors of publication	Michael P. Boone; Douglas W. Stephan
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	8508 - 8511
a	18.6914 ± 0.001 Å
b	10.6191 ± 0.0005 Å
c	17.3286 ± 0.0008 Å
α	90°
β	106.406 ± 0.002°
γ	90°
Cell volume	3299.4 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
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	0.0726
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for significantly intense reflections	0.1097
Weighted residual factors for all reflections included in the refinement	0.119
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
178970 (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 4/11/99.	4119926.cif
104569	2014-03-11	cif/ Adding structures of 4119926 via cif-deposit CGI script.	4119926.cif