Crystallography Open Database

Information card for entry 4335075

Preview

Coordinates	4335075.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(2,3-diphenyl-prop-1-en-3-one-ylidene)-{κ^2^<i>C</i>,<i>N</i>-3-methyl-1- (pyrid-2-ylmethyl)-2,3-dihydro-imidazole-2-ylidene}-{κ^3^<i>N</i>,<i>N</i>', <i>N</i>''-<i>tris</i>(pirazolyl)borate}-ruthenium(II) <i>tetrakis</i>{3,5-<i>bis</i>(trifluoromethyl)phenyl}borate 0.52 dichloromethane solvate
Formula	C66.58 H44.17 B2 Cl1.17 F24 N9 O Ru
Calculated formula	C66.583 H44.166 B2 Cl1.166 F24 N9 O Ru
Title of publication	Functionalized N-Heterocyclic Carbene Nonspectator Ligands upon Internal Alkyne Activation Reactions
Authors of publication	Francys E. Fernández; María del Carmen Puerta; Pedro Valerga
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	6502 - 6509
a	13.444 ± 0.003 Å
b	16.053 ± 0.003 Å
c	18.075 ± 0.004 Å
α	110.9 ± 0.03°
β	106.52 ± 0.03°
γ	91.96 ± 0.03°
Cell volume	3453.5 ± 1.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0611
Residual factor for significantly intense reflections	0.0568
Weighted residual factors for significantly intense reflections	0.1451
Weighted residual factors for all reflections included in the refinement	0.149
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179453 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/50.	4335075.cif
100979	2014-02-10	cif/ Adding structures of 4335075 via cif-deposit CGI script.	4335075.cif