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Information card for entry 7016482
Preview
Coordinates | 7016482.cif |
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Original paper (by DOI) | HTML |
Formula | C12 H13 N5 O4 |
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Calculated formula | C12 H13 N5 O4 |
SMILES | O=c1n(C)ccc(n1)NC(=[NH2+])c1ccccc1.N(=O)(=O)[O-] |
Title of publication | Metal-promoted synthesis of amidines containing the model nucleobases 1-methylcytosine and 9-methyladenine. |
Authors of publication | Montagner, Diego; Zangrando, Ennio; Borsato, Giuseppe; Lucchini, Vittorio; Longato, Bruno |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2011 |
Journal volume | 40 |
Journal issue | 34 |
Pages of publication | 8664 - 8674 |
a | 10.426 ± 0.002 Å |
b | 9.226 ± 0.002 Å |
c | 14.336 ± 0.003 Å |
α | 90° |
β | 94.01 ± 0.02° |
γ | 90° |
Cell volume | 1375.6 ± 0.5 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0764 |
Residual factor for significantly intense reflections | 0.0621 |
Weighted residual factors for significantly intense reflections | 0.192 |
Weighted residual factors for all reflections included in the refinement | 0.2058 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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