Information card for entry 7018842

Structure parameters

• Formula: C6 H8 N6 O4
• Calculated formula: C6 H8 N6 O4
• SMILES: [nH]1c(N)nc2c(c1=O)n(C)c[nH+]2.N(=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: 6.3469 ± 0.0007 Å
• b: 6.6534 ± 0.0007 Å
• c: 10.9527 ± 0.0013 Å
• α: 88.543 ± 0.01°
• β: 89.933 ± 0.009°
• γ: 72.034 ± 0.01°
• Cell volume: 439.81 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0725
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1275
• Weighted residual factors for all reflections included in the refinement: 0.1325
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No