Crystallography Open Database

Information card for entry 4334470

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Coordinates	4334470.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(μ-disulfide)-<i>bis</i>[{κ^2^ <i>C</i>,<i>N</i>-3-isopropyl-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(III)] <i>bis</i>[<i>tetrakis</i>{3,5-<i>bis</i>(trifluoromethyl)phenyl}borate]
Formula	C51 H33 B2 F24 N9 Ru S
Calculated formula	C51 H33 B2 F24 N9 Ru S
Title of publication	Picolyl-NHC Hydrotris(pyrazolyl)borate Ruthenium(II) Complexes: Synthesis, Characterization, and Reactivity with Small Molecules
Authors of publication	Francys E. Fernández; M. Carmen Puerta; Pedro Valerga
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	4396 - 4410
a	13.125 ± 0.003 Å
b	29.488 ± 0.006 Å
c	15.163 ± 0.003 Å
α	90°
β	94.51 ± 0.03°
γ	90°
Cell volume	5850 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0676
Residual factor for significantly intense reflections	0.0586
Weighted residual factors for significantly intense reflections	0.15
Weighted residual factors for all reflections included in the refinement	0.157
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
179447 (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 4/33/44.	4334470.cif
100297	2014-02-04	cif/ Adding structures of 4334470 via cif-deposit CGI script.	4334470.cif