Crystallography Open Database

Information card for entry 4119927

4119926 << 4119927 >> 4119928

Preview

Coordinates	4119927.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H45 B2 Cl F20 P2 Ru
Calculated formula	C72 H45 B2 Cl F20 P2 Ru
SMILES	Fc1c(F)c(F)c(F)c(F)c1[B-](c1c(c(F)c(F)c(F)c1F)F)(c1c(F)c(c(c(F)c1F)F)F)c1c(F)c(F)c(F)c(F)c1F.[Ru]1234567([P](c8c(cccc8)B([c]85[cH]3[cH]4[cH]6[cH]2[cH]78)c2ccccc2[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)Cl.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	12.9737 ± 0.0009 Å
b	16.0623 ± 0.0012 Å
c	16.2961 ± 0.0011 Å
α	108.067 ± 0.004°
β	101.46 ± 0.004°
γ	93.887 ± 0.004°
Cell volume	3133.4 ± 0.4 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	0.0648
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for significantly intense reflections	0.0876
Weighted residual factors for all reflections included in the refinement	0.098
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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.	4119927.cif
104571	2014-03-11	cif/ Adding structures of 4119927 via cif-deposit CGI script.	4119927.cif