Information card for entry 1564366

Structure parameters

• Formula: C43 H40 F12 N5 O3 P3 Ru
• Calculated formula: C43 H40 F12 N5 O3 P3 Ru
• SMILES: [Ru]12([P](c3ccc(OC)cc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)([n]3c(c4[n]1cccc4)cccc3)([N]#CC)[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: 10.3218 ± 0.0006 Å
• b: 20.5556 ± 0.0014 Å
• c: 21.4 ± 0.0014 Å
• α: 90°
• β: 91.67 ± 0.002°
• γ: 90°
• Cell volume: 4538.5 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.15 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1771
• Weighted residual factors for all reflections included in the refinement: 0.1829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.701
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No