Information card for entry 7045475

Structure parameters

• Formula: C31 H30 F6 N5 O4 P Ru
• Calculated formula: C31 H30 F6 N5 O4 P Ru
• SMILES: [Ru]12([n]3c(c4[n]1cc(cc4)C(=O)OCC)ccc(c3)C(=O)OCC)([n]1ccccc1c1c2cccc1)([N]#CC)[N]#CC.[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: 12.875 ± 0.0012 Å
• b: 9.1042 ± 0.0008 Å
• c: 27.598 ± 0.003 Å
• α: 90°
• β: 93.75 ± 0.002°
• γ: 90°
• Cell volume: 3228 ± 0.5 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0843
• Residual factor for significantly intense reflections: 0.0695
• Weighted residual factors for significantly intense reflections: 0.1484
• Weighted residual factors for all reflections included in the refinement: 0.1546
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No