Crystallography Open Database

Information card for entry 4114209

Preview

Coordinates	4114209.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H49 B9 Cl2 P2 Ru S
Calculated formula	C41 H49 B9 Cl2 P2 Ru S
SMILES	[RuH]1234([P](c5ccccc5)(c5ccccc5)c5ccccc5)([P](c5ccccc5)(c5ccccc5)c5ccccc5)[CH]567[CH]891[BH]1%107[BH]7%116[BH]625[B]254([S](C)C)[BH]438[BH]39%10[BH]81%11[BH]762[BH]5438.C(Cl)Cl
Title of publication	The Modulating Possibilities of Dicarbollide Clusters: Optimizing the Kharasch Catalysts
Authors of publication	Oscar Tutusaus; Clara Viñas; Rosario Núñez; Francesc Teixidor; Albert Demonceau; Sébastien Delfosse; Alfred F. Noels; Ignasi Mata; Elies Molins
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	11830 - 11831
a	11.483 Å
b	12.888 Å
c	15.22 Å
α	97.31°
β	97.65°
γ	100.65°
Cell volume	2167.13 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	0.2209
Residual factor for significantly intense reflections	0.082
Weighted residual factors for significantly intense reflections	0.1809
Weighted residual factors for all reflections included in the refinement	0.2315
Goodness-of-fit parameter for all reflections included in the refinement	0.96
Diffraction radiation probe	x-ray
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
178913 (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 4/11/42.	4114209.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114209.cif
67494	2012-09-27	cif/ Adding structures of 4114209 via cif-deposit CGI script.	4114209.cif