Information card for entry 7045474

Structure parameters

• Formula: C38 H34 Cl2 F6 N5 O4 P Ru
• Calculated formula: C38 H34 Cl2 F6 N5 O4 P Ru
• SMILES: [Ru]123([n]4cc(ccc4c4[n]2cc(cc4)C(=O)OCC)C(=O)OCC)([n]2c(c4c3cccc4)cccc2)[n]2c(c3[n]1cccc3)cccc2.ClCCl.[P](F)(F)(F)(F)(F)[F-]
• 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: 9.259 ± 0.001 Å
• b: 12.8556 ± 0.0014 Å
• c: 17.92 ± 0.002 Å
• α: 86.107 ± 0.002°
• β: 78.113 ± 0.002°
• γ: 88.16 ± 0.002°
• Cell volume: 2082.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.069
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1152
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No