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Information card for entry 2008896
Preview
| Coordinates | 2008896.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 1,3-dimethylisoguanine |
|---|---|
| Formula | C7 H15 N5 O4 |
| Calculated formula | C7 H15 N5 O4 |
| SMILES | O=C1N(C(N)=C2N=CN=C2N1C)C.O.O.O |
| Title of publication | 1,3-Dimethylisoguanine trihydrate |
| Authors of publication | Gambardella, Maria Teresa do Prado; Dias, Ricardo Luis Araujo; Chehade, Claire Camargos; Berlinck, Roberto Gomes de Sousa |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1999 |
| Journal volume | 55 |
| Journal issue | 9 |
| Pages of publication | 1585 - 1587 |
| a | 11.396 ± 0.001 Å |
| b | 6.742 ± 0.002 Å |
| c | 14.142 ± 0.001 Å |
| α | 90° |
| β | 94.58 ± 0.01° |
| γ | 90° |
| Cell volume | 1083.1 ± 0.3 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 | 0.071 |
| Residual factor for significantly intense reflections | 0.048 |
| Weighted residual factors for all reflections included in the refinement | 0.161 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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