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Information card for entry 7052012
Preview
| Coordinates | 7052012.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | C4 H3 F N2 O2 , C H3 N O |
|---|---|
| Chemical name | 5-Fluorouracil Formaide solvate (1/1) |
| Formula | C5 H6 F N3 O3 |
| Calculated formula | C5 H6 F N3 O3 |
| SMILES | FC1C(=O)NC(=O)NC=1.C(=O)N |
| Title of publication | The observed and energetically feasible crystal structures of 5-substituted uracils |
| Authors of publication | Barnett, Sarah A.; Hulme, Ashley T.; Issa, Nizar; Lewis, Thomas C.; Price, Louise S.; Tocher, Derek A.; Price, Sarah L. |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2008 |
| Journal volume | 32 |
| Journal issue | 10 |
| Pages of publication | 1761 |
| a | 6.827 ± 0.004 Å |
| b | 6.111 ± 0.003 Å |
| c | 8.424 ± 0.004 Å |
| α | 90° |
| β | 90.313 ± 0.008° |
| γ | 90° |
| Cell volume | 351.4 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 11 |
| Hermann-Mauguin space group symbol | P 1 21/m 1 |
| Hall space group symbol | -P 2yb |
| Residual factor for all reflections | 0.0476 |
| Residual factor for significantly intense reflections | 0.0407 |
| Weighted residual factors for significantly intense reflections | 0.1061 |
| Weighted residual factors for all reflections included in the refinement | 0.1108 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.096 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176453 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7052012.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7052012.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7052012.cif |
| 1173 | 2010-05-16 | cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing. | 7052012.cif |
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Users of the data should acknowledge the original authors of the
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