Information card for entry 1518714

Structure parameters

• Chemical name: Dichlorido(1,3,5-Triaza-7-phosphatricyclo[3.3.1.13.7]decane)(h6-benzylammonium)ruthenium(II)
• Formula: C14 H26 Cl3 N4 O P Ru
• Calculated formula: C14 H26 Cl3 N4 O P Ru
• SMILES: [Ru]12345(Cl)(Cl)([P]67CN8CN(C7)CN(C6)C8)[c]6([cH]5[cH]4[cH]3[cH]2[cH]16)C[NH3+].[Cl-].OC
• Title of publication: Target profiling of an antimetastatic RAPTA agent by chemical proteomics: relevance to the mode of action
• Authors of publication: Babak, Maria V.; Meier, Samuel M.; Huber, Kilian V. M.; Reynisson, Jóhannes; Legin, Anton A.; Jakupec, Michael A.; Roller, Alexander; Stukalov, Alexey; Gridling, Manuela; Bennett, Keiryn L.; Colinge, Jacques; Berger, Walter; Dyson, Paul J.; Superti-Furga, Giulio; Keppler, Bernhard K.; Hartinger, Christian G.
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 4
• Pages of publication: 2449
• a: 6.9163 ± 0.0014 Å
• b: 23.66 ± 0.004 Å
• c: 11.8396 ± 0.0019 Å
• α: 90°
• β: 97.078 ± 0.009°
• γ: 90°
• Cell volume: 1922.7 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1074
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1242
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No