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Information card for entry 4504659
Preview
| Coordinates | 4504659.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 5-fluorocytosine hemipentahydrate |
|---|---|
| Formula | C4 H9 F N3 O3.5 |
| Calculated formula | C4 H9 F N3 O3.5 |
| SMILES | Fc1c[nH]c(=O)nc1N.O.O.O |
| Title of publication | The Discovery of New Crystal Forms of 5-Fluorocytosine Consistent with the Results of Computational Crystal Structure Prediction |
| Authors of publication | Hulme, Ashley T.; Tocher, Derek A. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2006 |
| Journal volume | 6 |
| Journal issue | 2 |
| Pages of publication | 481 - 487 |
| a | 12.2384 ± 0.0008 Å |
| b | 9.4254 ± 0.0006 Å |
| c | 13.8727 ± 0.0009 Å |
| α | 90° |
| β | 111.391 ± 0.001° |
| γ | 90° |
| Cell volume | 1490.01 ± 0.17 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0462 |
| Residual factor for significantly intense reflections | 0.0443 |
| Weighted residual factors for significantly intense reflections | 0.1301 |
| Weighted residual factors for all reflections included in the refinement | 0.1316 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.13 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211129 (current) | 2018-09-23 | cif/4/ Updating bibliography in entries 4504654-4504660, 4511429. Marking entry 4511429 as a duplicate of entry 4504659. |
4504659.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4504659.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4504659.cif |
| 103932 | 2014-03-08 | cif/4 Fixing Z values and formulae for several entries |
4504659.cif |
| 47463 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 4504659 via cif-deposit CGI script. |
4504659.cif |
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Users of the data should acknowledge the original authors of the
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