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Information card for entry 7018843
Preview
Coordinates | 7018843.cif |
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Original paper (by DOI) | HTML |
Formula | C6 H8 Cl N5 O5 |
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Calculated formula | C6 H8 Cl N5 O5 |
SMILES | [nH]1c(N)nc2c(c1=O)n(C)c[nH+]2.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 | 7.6936 ± 0.0009 Å |
b | 10.0818 ± 0.0009 Å |
c | 13.2751 ± 0.0016 Å |
α | 86.629 ± 0.008° |
β | 89.408 ± 0.01° |
γ | 72.912 ± 0.009° |
Cell volume | 982.5 ± 0.19 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0833 |
Residual factor for significantly intense reflections | 0.0424 |
Weighted residual factors for significantly intense reflections | 0.0517 |
Weighted residual factors for all reflections included in the refinement | 0.0544 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.971 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7018843.html
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Users of the data should acknowledge the original authors of the
structural data.