Information card for entry 7045471

Structure parameters

• Formula: C27 H25 F6 N6 P Ru
• Calculated formula: C27 H25 F6 N6 P Ru
• SMILES: [Ru]12([n]3ccccc3c3[n]1cccc3)([N]#CC)([n]1c(c3c2cccc3)cccc1)[N]#CC.[P](F)(F)(F)(F)(F)[F-].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: 9.5477 ± 0.001 Å
• b: 12.294 ± 0.0013 Å
• c: 12.7589 ± 0.0013 Å
• α: 102.363 ± 0.002°
• β: 107.081 ± 0.002°
• γ: 94.071 ± 0.002°
• Cell volume: 1383.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 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: 0.0259
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.0582
• Weighted residual factors for all reflections included in the refinement: 0.0592
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No