Information card for entry 1564364

Structure parameters

• Formula: C43 H31 F21 N5 O0.25 P3 Ru
• Calculated formula: C43 H31 F21 N5 P3 Ru
• SMILES: [Ru]12([P](c3ccc(cc3)C(F)(F)F)(c3ccc(cc3)C(F)(F)F)c3ccc(cc3)C(F)(F)F)([N]#CC)([n]3c(c4[n]2cccc4)cccc3)[n]2c(c3[n]1cccc3)cccc2.[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: 11.6837 ± 0.0005 Å
• b: 24.9343 ± 0.0011 Å
• c: 17.5584 ± 0.0008 Å
• α: 90°
• β: 90.019 ± 0.002°
• γ: 90°
• Cell volume: 5115.2 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0857
• Residual factor for significantly intense reflections: 0.079
• Weighted residual factors for significantly intense reflections: 0.2769
• Weighted residual factors for all reflections included in the refinement: 0.2867
• Goodness-of-fit parameter for all reflections included in the refinement: 2.584
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No