Crystallography Open Database

Information card for entry 4068123

Preview

Coordinates	4068123.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H39 Cl2 N3 Ru
Calculated formula	C35 H39 Cl2 N3 Ru
SMILES	[Ru]1(Cl)(Cl)([NH](c2c(C=1)cccc2)Cc1ccccc1)=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
Title of publication	Thermal Switchability of N-Chelating Hoveyda-type Catalyst Containing a Secondary Amine Ligand
Authors of publication	Żukowska, Karolina; Szadkowska, Anna; Pazio, Aleksandra E.; Woźniak, Krzysztof; Grela, Karol
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	1
Pages of publication	462
a	14.6121 ± 0.0009 Å
b	10.5242 ± 0.0006 Å
c	20.7757 ± 0.0012 Å
α	90°
β	100.305 ± 0.005°
γ	90°
Cell volume	3143.4 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.1211
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.0744
Weighted residual factors for all reflections included in the refinement	0.0914
Goodness-of-fit parameter for all reflections included in the refinement	0.977
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
178571 (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 4/06/81.	4068123.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068123.cif
38087	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 4068123 via cif-deposit CGI script.	4068123.cif