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Information card for entry 2105161
Preview
| Coordinates | 2105161.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Formula | C11 H17 F N8 O3 |
|---|---|
| Calculated formula | C11 H17 F N8 O3 |
| SMILES | n1c([nH]c(=O)cc1N)N.[nH]1c(=O)nc(c(c1)F)N.O=CN(C)C |
| Title of publication | Cocrystals of 5-fluorocytosine. I. Coformers with fixed hydrogen-bonding sites |
| Authors of publication | Tutughamiarso, Maya; Wagner, Guido; Egert, Ernst |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 4 |
| Pages of publication | 431 - 443 |
| a | 9.0866 ± 0.0014 Å |
| b | 9.3632 ± 0.0015 Å |
| c | 9.4019 ± 0.0015 Å |
| α | 104.72 ± 0.013° |
| β | 94.34 ± 0.013° |
| γ | 102.01 ± 0.013° |
| Cell volume | 749.7 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1026 |
| Residual factor for significantly intense reflections | 0.0484 |
| Weighted residual factors for significantly intense reflections | 0.0901 |
| Weighted residual factors for all reflections included in the refinement | 0.1056 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.893 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301802 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure. |
2105161.cif |
| 201972 | 2017-10-13 | cif/ Marking COD entries in range 2/10 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2105161.cif |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2105161.cif |
| 132087 | 2015-02-19 | cif/ (antanas@koala.ibt.lt) Replacing '_chemical_name_systematic' tag values consisting ';' with '?'. |
2105161.cif |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2105161.cif |
| 65855 | 2012-09-06 | cif/ Adding structures of 2105156, 2105157, 2105158, 2105159, 2105160, 2105161, 2105162, 2105163, 2105164, 2105165 via cif-deposit CGI script. |
2105161.cif |
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Users of the data should acknowledge the original authors of the
structural data.