Crystallography Open Database

Information card for entry 4064130

Preview

Coordinates	4064130.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H39 Cl2 N3 Ru
Calculated formula	C23 H39 Cl2 N3 Ru
SMILES	[Ru]12345(Cl)(Cl)(c6n(n[n+](c6CCCC)C)CCCC)[c]6([c]1([c]2([c]3([c]4([c]56C)C)C)C)C)C
Title of publication	Oxidations and Oxidative Couplings Catalyzed by Triazolylidene Ruthenium Complexes
Authors of publication	Prades, Amparo; Peris, Eduardo; Albrecht, Martin
Journal of publication	Organometallics
Year of publication	2011
Journal volume	30
Journal issue	5
Pages of publication	1162
a	8.968 ± 0.002 Å
b	20.096 ± 0.005 Å
c	14.885 ± 0.004 Å
α	90°
β	104.782 ± 0.006°
γ	90°
Cell volume	2593.8 ± 1.1 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	5
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	0.072
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.0995
Weighted residual factors for all reflections included in the refinement	0.1096
Goodness-of-fit parameter for all reflections included in the refinement	1.11
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
178535 (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 4/06/41.	4064130.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4064130.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4064130.cif
32794	2012-02-10	../uploads/cif-deposit/cod/cif Adding structures of 4064130 via cif-deposit CGI script.	4064130.cif