Information card for entry 1508820

Structure parameters

• Chemical name: (OC-6-33)-Dichlorido(ethane-1,2-diamine)bis{(4-methoxy)-4- oxobutanoato}platinum(IV)
• Formula: C12 H22 Cl2 N2 O8 Pt
• Calculated formula: C12 H22 Cl2 N2 O8 Pt
• SMILES: [Pt]1(Cl)(Cl)(OC(=O)CCC(=O)OC)(OC(=O)CCC(=O)OC)[NH2]CC[NH2]1
• Title of publication: Theoretical Investigations and Density Functional Theory Based Quantitative Structure-Activity Relationships Model for Novel Cytotoxic Platinum(IV) Complexes.
• Authors of publication: Varbanov, Hristo P.; Jakupec, Michael A.; Roller, Alexander; Jensen, Frank; Galanski, Markus; Keppler, Bernhard K.
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2013
• Journal volume: 56
• Journal issue: 1
• Pages of publication: 330 - 344
• a: 8.2185 ± 0.0003 Å
• b: 10.0375 ± 0.0004 Å
• c: 12.4165 ± 0.0005 Å
• α: 67.002 ± 0.003°
• β: 71.136 ± 0.002°
• γ: 84.577 ± 0.003°
• Cell volume: 891.63 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0279
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for significantly intense reflections: 0.0473
• Weighted residual factors for all reflections included in the refinement: 0.0486
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No