Crystallography Open Database

Information card for entry 1563998

Preview

Coordinates	1563998.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Chlorido[1,2-dimethyl-3-oxo-κO-pyridine-4(1H) -selonato-κSe](η6-p-cymene)-ruthenium(II)
Formula	C34 H56 Cl2 N2 O8 Ru2 Se2
Calculated formula	C34 H56 Cl2 N2 O8 Ru2 Se2
SMILES	[Ru]1234567([Se]([Ru]89%10%11%12%13([Se]1=C1C(O8)=C(N(C=C1)C)C)[c]1([cH]9[cH]%10[c]%11([cH]%12[cH]%131)C)C(C)C)=C1C(O2)=C(N(C=C1)C)C)[c]1([cH]7[cH]6[c]5([cH]4[cH]31)C)C(C)C.[Cl-].[Cl-].O.O.O.O.O.O
Title of publication	First insights into the novel class of organometallic compounds bearing a bidentate selenopyridone coordination motif: Synthesis, characterization, stability and biological investigations
Authors of publication	Harringer, Sophia; Matzinger, Manuel; Gajic, Natalie; Hejl, Michaela; Jakupec, Michael A.; Kandioller, Wolfgang; Keppler, Bernhard K.
Journal of publication	Inorganica Chimica Acta
Year of publication	2020
Journal volume	513
Pages of publication	119919
a	12.8659 ± 0.0006 Å
b	13.4894 ± 0.0007 Å
c	14.2629 ± 0.0007 Å
α	98.869 ± 0.002°
β	106.802 ± 0.002°
γ	115.474 ± 0.002°
Cell volume	2025.19 ± 0.18 Å³
Cell temperature	300 K
Ambient diffraction temperature	300 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.036
Residual factor for significantly intense reflections	0.0293
Weighted residual factors for significantly intense reflections	0.0676
Weighted residual factors for all reflections included in the refinement	0.0708
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation probe	x-ray
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
267324 (current)	2021-07-07	cif/ Adding structures of 1563998 via cif-deposit CGI script.	1563998.cif