Information card for entry 4069670

Structure parameters

• Common name: 1,4-(CH3)C6H4FRu(Cl2)PTA
• Formula: C13 H19 Cl2 F N3 P Ru
• Calculated formula: C13 H19 Cl2 F N3 P Ru
• SMILES: [Ru]12345(Cl)(Cl)([P]67CN8CN(C7)CN(C6)C8)[c]6(F)[cH]1[cH]2[c]3([cH]4[cH]56)C
• Title of publication: Tuning the Efficacy of Ruthenium(II)-Arene (RAPTA) Antitumor Compounds with Fluorinated Arene Ligands
• Authors of publication: Renfrew, Anna K.; Phillips, Andrew D.; Tapavicza, Enrico; Scopelliti, Rosario; Rothlisberger, Ursula; Dyson, Paul J.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 17
• Pages of publication: 5061
• a: 7.0518 ± 0.0003 Å
• b: 10.8932 ± 0.0005 Å
• c: 10.9145 ± 0.0005 Å
• α: 110.878 ± 0.004°
• β: 94.109 ± 0.003°
• γ: 94.542 ± 0.003°
• Cell volume: 776.4 ± 0.06 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.016
• Residual factor for significantly intense reflections: 0.015
• Weighted residual factors for significantly intense reflections: 0.0387
• Weighted residual factors for all reflections included in the refinement: 0.0392
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No