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Information card for entry 4504660
Preview
| Coordinates | 4504660.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 5-fluorocytosine methanol solvate 2/1 |
|---|---|
| Formula | C9 H12 F2 N6 O3 |
| Calculated formula | C9 H12 F2 N6 O3 |
| SMILES | Fc1c(nc(=O)[nH]c1)N.OC |
| 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 | 8.4486 ± 0.0009 Å |
| b | 9.2898 ± 0.001 Å |
| c | 16.1042 ± 0.0018 Å |
| α | 90° |
| β | 97.371 ± 0.002° |
| γ | 90° |
| Cell volume | 1253.5 ± 0.2 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0949 |
| Residual factor for significantly intense reflections | 0.0656 |
| Weighted residual factors for significantly intense reflections | 0.1464 |
| Weighted residual factors for all reflections included in the refinement | 0.1621 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.099 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4504660.cif |
| 211129 | 2018-09-23 | cif/4/ Updating bibliography in entries 4504654-4504660, 4511429. Marking entry 4511429 as a duplicate of entry 4504659. |
4504660.cif |
| 179581 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/46. |
4504660.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4504660.cif |
| 47464 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 4504660 via cif-deposit CGI script. |
4504660.cif |
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Users of the data should acknowledge the original authors of the
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