Crystallography Open Database

Information card for entry 4329349

Preview

Coordinates	4329349.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H24 N2 O4 Ru S
Calculated formula	C23 H24 N2 O4 Ru S
SMILES	[Ru]123(SC(=NN1c1ccccc1)c1ccccc1)(OC(=CC(=[O]2)C)C)[O]=C(C=C(O3)C)C
Title of publication	Filling Gaps in the Series of Noninnocent Hetero-1,3-diene Chelate Ligands: Ruthenium Complexes of Redox-Active α-Azocarbonyl and α-Azothiocarbonyl Ligands RNNC(R')E, E = O or S
Authors of publication	Fabian Ehret; Martina Bubrin; Ralph Hübner; David Schweinfurth; Ingo Hartenbach; Stanislav Záliš; Wolfgang Kaim
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	6237 - 6244
a	16.4704 ± 0.0005 Å
b	14.3426 ± 0.0005 Å
c	9.4783 ± 0.0003 Å
α	90°
β	97.306 ± 0.001°
γ	90°
Cell volume	2220.86 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0262
Residual factor for significantly intense reflections	0.023
Weighted residual factors for significantly intense reflections	0.0586
Weighted residual factors for all reflections included in the refinement	0.0602
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
179396 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/93.	4329349.cif
78398	2013-04-02	cif/ Adding structures of 4329349 via cif-deposit CGI script.	4329349.cif