Crystallography Open Database

Information card for entry 4329351

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Structure parameters

Formula	C26 H22 N4 S2
Calculated formula	C26 H22 N4 S2
SMILES	S(/C(=N\Nc1ccccc1)c1ccccc1)SC(=N\Nc1ccccc1)/c1ccccc1
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	17.5049 ± 0.0007 Å
b	7.9089 ± 0.0003 Å
c	17.6023 ± 0.0007 Å
α	90°
β	106.705 ± 0.002°
γ	90°
Cell volume	2334.1 ± 0.16 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
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	0.0691
Residual factor for significantly intense reflections	0.051
Weighted residual factors for significantly intense reflections	0.1416
Weighted residual factors for all reflections included in the refinement	0.1488
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4329351.cif
179396	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.	4329351.cif
78400	2013-04-02	cif/ Adding structures of 4329351 via cif-deposit CGI script.	4329351.cif