Information card for entry 7018845

Structure parameters

• Formula: C12 H20 Cl2 N12 O10 Pt
• Calculated formula: C12 H20 Cl2 N12 O10 Pt
• SMILES: c1([nH]c(=O)c2c(n1)[n](cn2C)[Pt]([n]1c2c(c(=O)[nH]c(N)n2)n(C)c1)([NH3])[NH3])N.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: 7-Methylguanine: protonation, formation of linkage isomers with trans-(NH3)2PtII, and base pairing properties
• Authors of publication: Kozma, Ágnes; Ibáñez, Susana; Silaghi-Dumitrescu, Radu; Sanz Miguel, Pablo J.; Gupta, Deepali; Lippert, Bernhard
• Journal of publication: Dalton Transactions
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 20
• Pages of publication: 6094
• a: 9.5564 ± 0.0007 Å
• b: 12.7157 ± 0.0007 Å
• c: 9.7164 ± 0.0007 Å
• α: 90°
• β: 108.876 ± 0.008°
• γ: 90°
• Cell volume: 1117.2 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0711
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0423
• Weighted residual factors for all reflections included in the refinement: 0.0447
• Goodness-of-fit parameter for all reflections included in the refinement: 0.906
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No