Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2105170
Preview
| Coordinates | 2105170.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Formula | C9 H13 F N6 O3 |
|---|---|
| Calculated formula | C9 H13 F N6 O3 |
| SMILES | n1c([nH]c(=O)cc1C)N.[nH]1c(=O)nc(c(c1)F)N.O |
| 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 | 5.1193 ± 0.0008 Å |
| b | 9.3392 ± 0.0015 Å |
| c | 12.4862 ± 0.0019 Å |
| α | 97.103 ± 0.012° |
| β | 93.662 ± 0.013° |
| γ | 95.766 ± 0.013° |
| Cell volume | 587.63 ± 0.16 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 | 0.0975 |
| Residual factor for significantly intense reflections | 0.05 |
| Weighted residual factors for significantly intense reflections | 0.108 |
| Weighted residual factors for all reflections included in the refinement | 0.1219 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.783 |
| 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. |
2105170.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. |
2105170.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. |
2105170.cif |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2105170.cif |
| 65858 | 2012-09-06 | cif/ Adding structures of 2105166, 2105167, 2105168, 2105169, 2105170, 2105171 via cif-deposit CGI script. |
2105170.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.