Crystallography Open Database

Information card for entry 4335076

Preview

Coordinates	4335076.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	{Hydrotris(pyrazolyl)borate-κ^3^ <i>N</i>,<i>N</i>',<i>N</i>''}-{1-phenyl-2- (1-methyl-1H-imidazol-2-yl)-3-pyridyl-prop-1-ylidene-2-carboxylic acid methyl ester-κ^3^ <i>C</i>,<i>N</i>,<i>N</i>'}-ruthenium(II) <i>tetrakis</i>{3,5-<i>bis</i>(trifluoromethyl)phenyl}borate
Formula	C61 H41 B2 F24 N9 O2 Ru
Calculated formula	C61 H41 B2 F24 N9 O2 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	24.533 ± 0.005 Å
b	19.257 ± 0.004 Å
c	13.229 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	6250 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0825
Residual factor for significantly intense reflections	0.0655
Weighted residual factors for significantly intense reflections	0.1481
Weighted residual factors for all reflections included in the refinement	0.162
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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.	4335076.cif
100980	2014-02-10	cif/ Adding structures of 4335076 via cif-deposit CGI script.	4335076.cif