Information card for entry 1564367

Structure parameters

• Formula: C44 H44 F12 N5 O P3 Ru
• Calculated formula: C44 H44 F12 N5 O P3 Ru
• SMILES: [Ru]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)([N]#CC)([n]3c(c4[n]1cccc4)cccc3)[n]1c(c3[n]2cccc3)cccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O(CC)CC
• 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: 19.0877 ± 0.0003 Å
• b: 12.5735 ± 0.0002 Å
• c: 19.8551 ± 0.0004 Å
• α: 90°
• β: 105.015 ± 0.001°
• γ: 90°
• Cell volume: 4602.51 ± 0.14 ų
• 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: 0.0258
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0898
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No