Crystallography Open Database

Information card for entry 4082644

Preview

Coordinates	4082644.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H47 Cl4 N4 P2 Ru
Calculated formula	C57 H47 Cl4 N4 P2 Ru
SMILES	C12N(c3c(cccc3)[Ru]=2([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)(Cl)Cl)N=C(N1c1ccccc1)Nc1ccccc1.C(Cl)Cl
Title of publication	Reactions of [RuCl2(PPh3)3] with Nitron and with the “Enders Carbene”: Access to Ruthenium(III) NHC Complexes
Authors of publication	Hitzel, Sandra; Färber, Christian; Bruhn, Clemens; Siemeling, Ulrich
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	1
Pages of publication	425
a	29.236 ± 0.002 Å
b	14.2862 ± 0.0008 Å
c	12.2213 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	5104.5 ± 0.5 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
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	0.0984
Residual factor for significantly intense reflections	0.056
Weighted residual factors for significantly intense reflections	0.1165
Weighted residual factors for all reflections included in the refinement	0.1342
Goodness-of-fit parameter for all reflections included in the refinement	0.895
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
178715 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/26.	4082644.cif
104470	2014-03-11	cif/ Adding structures of 4082644, 4082645, 4082646, 4082647, 4082648 via cif-deposit CGI script.	4082644.cif