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Information card for entry 2019803
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| Coordinates | 2019803.cif |
|---|---|
| Structure factors | 2019803.hkl |
| Original IUCr paper | HTML |
| Common name | Cytosine |
|---|---|
| Chemical name | 4-Aminopyrimidin-2(1<i>H</i>)-one |
| Formula | C4 H5 N3 O |
| Calculated formula | C4 H5 N3 O |
| SMILES | c1(=O)[nH]ccc(n1)N |
| Title of publication | The first polymorph in the family of nucleobases: a second form of cytosine |
| Authors of publication | Sridhar, Balasubramanian; Nanubolu, Jagadeesh Babu; Ravikumar, Krishnan |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 2 |
| a | 15.104 ± 0.001 Å |
| b | 15.1212 ± 0.001 Å |
| c | 9.2948 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2122.8 ± 0.2 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 56 |
| Hermann-Mauguin space group symbol | P c c n |
| Hall space group symbol | -P 2ab 2ac |
| Residual factor for all reflections | 0.056 |
| Residual factor for significantly intense reflections | 0.0515 |
| Weighted residual factors for significantly intense reflections | 0.1328 |
| Weighted residual factors for all reflections included in the refinement | 0.1362 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.203 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181868 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/98. |
2019803.cif 2019803.hkl |
| 180866 | 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 2/01/98. |
2019803.cif 2019803.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. |
2019803.cif 2019803.hkl |
| 130097 | 2015-01-25 | cif/ hkl/ Adding structures of 2019803 via cif-deposit CGI script. |
2019803.cif 2019803.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.