Information card for entry 1564002

Structure parameters

• Chemical name: Chlorido[1,2-dimethyl-3-oxo-κO-pyridine-4(1H)-selonato- κSe](η5-1,2,3,4,5-pentamethylcyclopentadienyl)iridium(III)
• Formula: C47 H56 Cl4 Ir2 N2 O2 Se2
• Calculated formula: C47 H56 Cl4 Ir2 N2 O2 Se2
• SMILES: [Ir]123456([Se]([Ir]789%10%11([Se]1=c1C=CN(C(C)=C1O7)Cc1ccccc1)[c]1([c]%10([c]9([c]8(C)[c]%111C)C)C)C)=C1C(O2)=C(N(C=C1)Cc1ccccc1)C)[c]1([c]6([c]3([c]5([c]41C)C)C)C)C.[Cl-].[Cl-].ClCCl
• 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: 14.9231 ± 0.0004 Å
• b: 16.3404 ± 0.0004 Å
• c: 23.6648 ± 0.0008 Å
• α: 90°
• β: 101.619 ± 0.0014°
• γ: 90°
• Cell volume: 5652.4 ± 0.3 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 7
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0359
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0543
• Weighted residual factors for all reflections included in the refinement: 0.0569
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No