Information card for entry 7045477

Structure parameters

• Formula: C78 H80 N12 Na2 O16 Ru2
• Calculated formula: C78 H80 N12 Na2 O16 Ru2
• SMILES: [Ru]123([n]4c(c5[n]1cccc5)cccc4)([n]1c(c4[n]2cccc4)cccc1)c1cc(ccc1c1ccc(c[n]31)C1=[O][Na]([OH]C)(OC(=[O][Na]([OH]C)(O1)[OH]C)c1cc2[Ru]34([n]5c(c6[n]3cccc6)cccc5)([n]3c(c5[n]4cccc5)cccc3)[n]3cc(ccc3c2cc1)C(=O)[O-])[OH]C)C(=O)[O-].OC.OC.N#CC.OC.OC.N#CC
• Title of publication: Cyclometalated ruthenium complexes with carboxylated ligands from a combined experimental/computational perspective.
• Authors of publication: Thoresen, Eirik Mydske; Balcells, David; Øien-Ødegaard, Sigurd; Hylland, Knut Tormodssønn; Tilset, Mats; Amedjkouh, Mohamed
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 8
• Pages of publication: 2589 - 2601
• a: 8.5931 ± 0.0007 Å
• b: 12.6268 ± 0.0011 Å
• c: 17.7433 ± 0.0015 Å
• α: 93.898 ± 0.002°
• β: 96.346 ± 0.002°
• γ: 92.495 ± 0.002°
• Cell volume: 1906.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No