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Information card for entry 2239975
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| Coordinates | 2239975.cif |
|---|---|
| Structure factors | 2239975.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 5,5'-[(4-Fluorophenyl)methylene]bis[6-amino-1,3-dimethylpyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione] |
|---|---|
| Formula | C19 H21 F N6 O4 |
| Calculated formula | C19 H21 F N6 O4 |
| SMILES | O=C1N(C(=O)N(C(=C1C(C1=C(N(C(=O)N(C1=O)C)C)N)c1ccc(F)cc1)N)C)C |
| Title of publication | Crystal structure of 5,5'-[(4-fluorophenyl)methylene]bis[6-amino-1,3-dimethylpyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione] |
| Authors of publication | Sharma, Naresh; Brahmachari, Goutam; Banerjee, Bubun; Kant, Rajni; Gupta, Vivek K. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 10 |
| Pages of publication | o1098 - o1099 |
| a | 14.6208 ± 0.0006 Å |
| b | 11.3324 ± 0.0007 Å |
| c | 22.641 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3751.4 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0976 |
| Residual factor for significantly intense reflections | 0.052 |
| Weighted residual factors for significantly intense reflections | 0.1057 |
| Weighted residual factors for all reflections included in the refinement | 0.1301 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181899 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/99. |
2239975.cif 2239975.hkl |
| 181318 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/99. |
2239975.cif 2239975.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239975.cif 2239975.hkl |
| 123683 | 2014-09-11 | cif/ hkl/ Adding structures of 2239975 via cif-deposit CGI script. |
2239975.cif 2239975.hkl |
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Users of the data should acknowledge the original authors of the
structural data.