Information card for entry 7005802

Structure parameters

• Formula: C34 H41 B Cl F4 N3 P2 Ru
• Calculated formula: C34 H41 B Cl F4 N3 P2 Ru
• SMILES: [Ru]12345([P]67CN8CN(C6)CN(C7)C8)([P](c6ccccc6)(c6ccccc6)c6ccccc6)(Cl)[c]6([cH]1[cH]2[c]3([cH]4[cH]56)C(C)C)C.[B](F)(F)(F)[F-]
• Title of publication: Tuning the hydrophobicity of ruthenium(II)-arene (RAPTA) drugs to modify uptake, biomolecular interactions and efficacy.
• Authors of publication: Scolaro, Claudine; Chaplin, Adrian B.; Hartinger, Christian G.; Bergamo, Alberta; Cocchietto, Moreno; Keppler, Bernhard K.; Sava, Gianni; Dyson, Paul J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 43
• Pages of publication: 5065 - 5072
• a: 13.6698 ± 0.001 Å
• b: 14.4658 ± 0.0009 Å
• c: 17.1533 ± 0.0006 Å
• α: 90°
• β: 99.576 ± 0.005°
• γ: 90°
• Cell volume: 3344.7 ± 0.3 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 8
• 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: 0.099
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0571
• Weighted residual factors for all reflections included in the refinement: 0.0668
• Goodness-of-fit parameter for all reflections included in the refinement: 0.774
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No