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Information card for entry 2105164
Preview
| Coordinates | 2105164.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Formula | C8 H11 N5 O3 |
|---|---|
| Calculated formula | C8 H11 N5 O3 |
| SMILES | [nH]1c(nc2c(c1=O)ncn2COCCO)N |
| 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 | 10.9182 ± 0.0011 Å |
| b | 11.1666 ± 0.0008 Å |
| c | 7.9786 ± 0.0009 Å |
| α | 90° |
| β | 108.346 ± 0.008° |
| γ | 90° |
| Cell volume | 923.3 ± 0.16 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0861 |
| Residual factor for significantly intense reflections | 0.0575 |
| Weighted residual factors for significantly intense reflections | 0.1266 |
| Weighted residual factors for all reflections included in the refinement | 0.1398 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.989 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201972 (current) | 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. |
2105164.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. |
2105164.cif |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2105164.cif |
| 65855 | 2012-09-06 | cif/ Adding structures of 2105156, 2105157, 2105158, 2105159, 2105160, 2105161, 2105162, 2105163, 2105164, 2105165 via cif-deposit CGI script. |
2105164.cif |
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Users of the data should acknowledge the original authors of the
structural data.