Crystallography Open Database

Information card for entry 4069689

Preview

Coordinates	4069689.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H34 Cl F6 N4 P Ru
Calculated formula	C23 H34 Cl F6 N4 P Ru
SMILES	C12N(C=CN1CN1C=CN(C1=[Ru]13456=2([c]2([cH]1[cH]3[c]4([cH]5[cH]62)C)C(C)C)Cl)C(C)C)C(C)C.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Chelating NHC Ruthenium(II) Complexes as Robust Homogeneous Hydrogenation Catalysts
Authors of publication	Gandolfi, Claudio; Heckenroth, Marion; Neels, Antonia; Laurenczy, Gábor; Albrecht, Martin
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	17
Pages of publication	5112
a	23.6976 ± 0.0018 Å
b	23.6976 ± 0.0018 Å
c	9.7412 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	5470.4 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	86
Hermann-Mauguin space group symbol	P 42/n :2
Hall space group symbol	-P 4bc
Residual factor for all reflections	0.0532
Residual factor for significantly intense reflections	0.0363
Weighted residual factors for significantly intense reflections	0.0847
Weighted residual factors for all reflections included in the refinement	0.0885
Goodness-of-fit parameter for all reflections included in the refinement	0.903
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
178585 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/96.	4069689.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4069689.cif
40390	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4069686, 4069687, 4069688, 4069689 via cif-deposit CGI script.	4069689.cif