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Information card for entry 1547214
Preview
| Coordinates | 1547214.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H11 F N6 O7 |
|---|---|
| Calculated formula | C8 H11 F N6 O7 |
| SMILES | O=C1C(N(=O)=O)=CNC(=O)N1.Fc1c(N)nc(=O)[nH]c1.O.O |
| Title of publication | Solid-phase molecular recognition of cytosine based on proton-transfer reaction. Part II. supramolecular architecture in the cocrystals of cytosine and its 5-Fluoroderivative with 5-Nitrouracil |
| Authors of publication | Gustavo Portalone |
| Journal of publication | Chemistry Central Journal |
| Year of publication | 2011 |
| Journal volume | 5 |
| Pages of publication | 51 |
| a | 10.2066 ± 0.0006 Å |
| b | 28.2758 ± 0.0011 Å |
| c | 4.7187 ± 0.0003 Å |
| α | 90° |
| β | 111.293 ± 0.006° |
| γ | 90° |
| Cell volume | 1268.85 ± 0.13 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.068 |
| Residual factor for significantly intense reflections | 0.067 |
| Weighted residual factors for significantly intense reflections | 0.1533 |
| Weighted residual factors for all reflections included in the refinement | 0.1535 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.473 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 200979 (current) | 2017-09-18 | cif/ Adding structures of 1547214 via cif-deposit CGI script. |
1547214.cif |
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Users of the data should acknowledge the original authors of the
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