Information card for entry 7030810

Structure parameters

• Chemical name: Chlorido(hapto^6^-p-cymene){5-oxo-2-((diphenylposhphoramido)methyl)-4H-pyronato}ruthenium(II)]
• Formula: C28 H29 Cl N O6 P Ru
• Calculated formula: C28 H29 Cl N O6 P Ru
• SMILES: [Ru]123456(Cl)([O]=C7C=C(OC=C7O1)CNP(=O)(Oc1ccccc1)Oc1ccccc1)[c]1([cH]6[cH]5[c]4([cH]3[cH]21)C(C)C)C
• Title of publication: Aqueous chemistry and antiproliferative activity of a pyrone-based phosphoramidate Ru(arene) anticancer agent.
• Authors of publication: Meier, Samuel M.; Novak, Maria S.; Kandioller, Wolfgang; Jakupec, Michael A.; Roller, Alexander; Keppler, Bernhard K.; Hartinger, Christian G.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 26
• Pages of publication: 9851 - 9855
• a: 15.998 ± 0.003 Å
• b: 16.226 ± 0.004 Å
• c: 10.5737 ± 0.0018 Å
• α: 90°
• β: 105.258 ± 0.006°
• γ: 90°
• Cell volume: 2648 ± 0.9 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1315
• Residual factor for significantly intense reflections: 0.0783
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.1316
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No