Crystallography Open Database

Information card for entry 4334466

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Coordinates	4334466.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Carbonyl-{κ^2^ C,N-3-phenyl-1-(pyrid-2-ylmethyl)-2,3-dihydro- imidazole-2-ylidene}-{κ^3^ N,N',N''-tris(pirazolyl)borate}-ruthenium(II)] bis[tetrakis{3,5-bis(trifluoromethyl)phenyl}borate] 0.5 diethyleter solvate
Formula	C59 H40 B2 F24 N9 O1.5 Ru
Calculated formula	C59 H40 B2 F24 N9 O1.5 Ru
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	21.159 ± 0.004 Å
b	18.561 ± 0.004 Å
c	16.366 ± 0.003 Å
α	90°
β	103.05 ± 0.03°
γ	90°
Cell volume	6261 ± 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0775
Residual factor for significantly intense reflections	0.0607
Weighted residual factors for significantly intense reflections	0.136
Weighted residual factors for all reflections included in the refinement	0.1453
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4334466.cif
100293	2014-02-04	cif/ Adding structures of 4334466 via cif-deposit CGI script.	4334466.cif