Crystallography Open Database

Information card for entry 7707944

Preview

Coordinates	7707944.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H22 N O5 Ru S2
Calculated formula	C18 H22 N O5 Ru S2
SMILES	[Ru]12(OC(=CC(=[O]1)C)C)(Sc1sc3c(n1)cccc3)(OC(=CC(=[O]2)C)C)[OH]C
Title of publication	Redox induced S-S bond cleavage of 2,2'-dithiobisbenzothiazole - leading to a [2Ru-2S] core analogous to [2Fe-2S] cluster.
Authors of publication	Dhara, Suman; Panda, Sanjib; Lahiri, Goutam Kumar
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2021
Journal volume	50
Journal issue	36
Pages of publication	12408 - 12412
a	8.1204 ± 0.0005 Å
b	14.6197 ± 0.0012 Å
c	22.6698 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	2691.3 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0954
Residual factor for significantly intense reflections	0.0718
Weighted residual factors for significantly intense reflections	0.1744
Weighted residual factors for all reflections included in the refinement	0.1955
Goodness-of-fit parameter for all reflections included in the refinement	1.007
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
269721 (current)	2021-10-06	cif/ Updating files of 7707944, 7707945, 7707946 Original log message: Adding full bibliography for 7707944--7707946.cif.	7707944.cif
267906	2021-08-03	cif/ Adding structures of 7707944, 7707945, 7707946 via cif-deposit CGI script.	7707944.cif