Crystallography Open Database

Information card for entry 4064122

Preview

Coordinates	4064122.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H42 Cl2 N2 Ru S
Calculated formula	C37 H42 Cl2 N2 Ru S
SMILES	[Ru]1(Cl)(Cl)([S](c2ccc(cc2C=1)c1ccccc1)C(C)C)=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
Title of publication	Ligand Isomerization in Sulfur-Chelated Ruthenium Benzylidenes
Authors of publication	Aharoni, Anna; Vidavsky, Yuval; Diesendruck, Charles E.; Ben-Asuly, Amos; Goldberg, Israel; Lemcoff, N. Gabriel
Journal of publication	Organometallics
Year of publication	2011
Journal volume	30
Journal issue	6
Pages of publication	1607
a	13.2232 ± 0.0002 Å
b	7.9543 ± 0.0001 Å
c	32.1113 ± 0.0006 Å
α	90°
β	101.532 ± 0.0007°
γ	90°
Cell volume	3309.32 ± 0.09 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0788
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.1239
Weighted residual factors for all reflections included in the refinement	0.1406
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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.	4064122.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4064122.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4064122.cif
32789	2012-02-10	../uploads/cif-deposit/cod/cif Adding structures of 4064122, 4064123, 4064124 via cif-deposit CGI script.	4064122.cif