Information card for entry 7111178

Structure parameters

• Common name: RATPA-c
• Formula: C17 H28 Cl4 N3 P Ru
• Calculated formula: C17 H28 Cl4 N3 P Ru
• SMILES: [Ru]12345(Cl)(Cl)([P]67CN8CN(C6)CN(C7)C8)[c]6([cH]1[cH]2[c]3([cH]4[cH]56)C(C)C)C.C(Cl)Cl
• Title of publication: [Ru(η6-p-cymene)Cl2(pta)] (pta = 1,3,5-triaza-7-phosphatricyclo[3.3.1.1]decane): a water soluble compound that exhibits pH dependent DNA binding providing selectivity for diseased cells
• Authors of publication: Allardyce, Claire S.; Dyson, Paul J.; Ellis, David J.; Heath, Sarah L.
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 15
• Pages of publication: 1396
• a: 13.218 ± 0.0011 Å
• b: 15.8021 ± 0.0013 Å
• c: 20.8468 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4354.3 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0547
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No