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Information card for entry 2017759
Preview
| Coordinates | 2017759.cif |
|---|---|
| Structure factors | 2017759.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Common name | cytosinium isonicotinate cytosine dihydrate |
|---|---|
| Chemical name | 4-amino-2-oxo-2,3-dihydropyrimidin-1-ium isonicotinate–4-aminopyrimidin-2(1<i>H</i>)-one–water (1/1/2) |
| Formula | C14 H19 N7 O6 |
| Calculated formula | C14 H19 N7 O6 |
| SMILES | c1(=O)[nH]ccc(n1)N.c1(=O)[nH+]ccc([nH]1)N.C(=O)(c1ccncc1)[O-].O.O |
| Title of publication | Supramolecular hydrogen-bonded networks in cytosinium nicotinate monohydrate and cytosinium isonicotinate cytosine dihydrate |
| Authors of publication | Sridhar, Balasubramanian; Ravikumar, Krishnan |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 8 |
| Pages of publication | o414 - o417 |
| a | 7.1852 ± 0.0008 Å |
| b | 7.3627 ± 0.0008 Å |
| c | 17.7387 ± 0.0018 Å |
| α | 99.831 ± 0.002° |
| β | 92.928 ± 0.002° |
| γ | 107.862 ± 0.002° |
| Cell volume | 874.7 ± 0.16 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 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 | 0.0466 |
| Residual factor for significantly intense reflections | 0.0409 |
| Weighted residual factors for significantly intense reflections | 0.1181 |
| Weighted residual factors for all reflections included in the refinement | 0.13 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.104 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2017759.cif 2017759.hkl |
| 201957 | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2017759.cif 2017759.hkl |
| 180846 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/77. |
2017759.cif 2017759.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2017759.cif 2017759.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017759.cif 2017759.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2017759.cif 2017759.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017759.cif 2017759.hkl |
| 1704 | 2010-11-03 | hkl/2/ Adding Fobs files for the recently deposited IUCr data. |
2017759.cif 2017759.hkl |
| 1551 | 2010-10-08 | cif/2/ Adding data CIFs from Acta-Cryst-C-2010_08/. |
2017759.cif |
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Users of the data should acknowledge the original authors of the
structural data.