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Information card for entry 2105171
Preview
| Coordinates | 2105171.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Formula | C17 H31 N9 O4 |
|---|---|
| Calculated formula | C17 H31 N9 O4 |
| Title of publication | Cocrystals of 5-fluorocytosine. II. Coformers with variable hydrogen-bonding sites |
| Authors of publication | Tutughamiarso, Maya; Egert, Ernst |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 4 |
| Pages of publication | 444 - 452 |
| a | 6.9824 ± 0.0011 Å |
| b | 9.1224 ± 0.0014 Å |
| c | 17.651 ± 0.003 Å |
| α | 88.329 ± 0.012° |
| β | 89.875 ± 0.012° |
| γ | 75.513 ± 0.012° |
| Cell volume | 1088.1 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1191 |
| Residual factor for significantly intense reflections | 0.0755 |
| Weighted residual factors for significantly intense reflections | 0.2138 |
| Weighted residual factors for all reflections included in the refinement | 0.2335 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
2105171.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. |
2105171.cif |
| 132087 | 2015-02-19 | cif/ (antanas@koala.ibt.lt) Replacing '_chemical_name_systematic' tag values consisting ';' with '?'. |
2105171.cif |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2105171.cif |
| 65858 | 2012-09-06 | cif/ Adding structures of 2105166, 2105167, 2105168, 2105169, 2105170, 2105171 via cif-deposit CGI script. |
2105171.cif |
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Users of the data should acknowledge the original authors of the
structural data.