Information card for entry 1564363

Structure parameters

• Formula: C43 H40 F12 N5 P3 Ru
• Calculated formula: C43 H40 F12 N5 P3 Ru
• SMILES: [Ru]12([P](c3ccc(C)cc3)(c3ccc(C)cc3)c3ccc(C)cc3)([N]#CC)([n]3ccccc3c3[n]1cccc3)[n]1c(c3[n]2cccc3)cccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Trifluoromethyl substitution enhances photoinduced activity against breast cancer cells but reduces ligand exchange in Ru(ii) complex
• Authors of publication: Lanquist, Austin P.; Gupta, Sayak; Al-Afyouni, Kathlyn F.; Al-Afyouni, Malik; Kodanko, Jeremy J.; Turro, Claudia
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 20.9185 ± 0.0007 Å
• b: 11.139 ± 0.0004 Å
• c: 21.6643 ± 0.0007 Å
• α: 90°
• β: 117.906 ± 0.001°
• γ: 90°
• Cell volume: 4461 ± 0.3 ų
• Ambient diffraction temperature: 210.15 K
• Number of distinct elements: 6
• 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: 0.0866
• Residual factor for significantly intense reflections: 0.0747
• Weighted residual factors for significantly intense reflections: 0.1731
• Weighted residual factors for all reflections included in the refinement: 0.1915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1261
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No