Crystallography Open Database

Information card for entry 4079511

Preview

Coordinates	4079511.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H38 Cl2 N2 O3 Ru
Calculated formula	C32 H38 Cl2 N2 O3 Ru
SMILES	[Ru]1(Cl)(Cl)(=C2N(CCN2c2c(C)cc(C)cc2C)c2c(C)cc(cc2C)C)[O]=C(OCC)c2c(cc(OC)cc2)C=1
Title of publication	Halide Exchange in Second-Generationcis-Dihalo Ruthenium Benzylidene Complexes
Authors of publication	Pump, Eva; Fischer, Roland C.; Slugovc, Christian
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	19
Pages of publication	6972
a	7.9196 ± 0.0003 Å
b	14.5983 ± 0.0005 Å
c	25.844 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	2987.89 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.039
Residual factor for significantly intense reflections	0.028
Weighted residual factors for significantly intense reflections	0.0703
Weighted residual factors for all reflections included in the refinement	0.0742
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
178684 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/95.	4079511.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4079511.cif
72462	2013-01-21	cif/ Adding structures of 4079511, 4079512, 4079513 via cif-deposit CGI script.	4079511.cif