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Information card for entry 2240009
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| Coordinates | 2240009.cif |
|---|---|
| Structure factors | 2240009.hkl |
| Original IUCr paper | HTML |
| Common name | 4-Aminopyridinium 5-(5-chloro-2,4-dinitrophenyl)-1,3-dimethylbarbiturate hemihydrate |
|---|---|
| Chemical name | 4-Aminopyridinium 5-(5-chloro-2,4-dinitrophenyl)-1,3-dimethylbarbiturate hemihydrate |
| Formula | C17 H16 N6 O7.5 cl |
| Calculated formula | C17 H16 Cl N6 O7.5 |
| Title of publication | Crystal structure of 4-aminopyridinium 5-(5-chloro-2,4-dinitrophenyl)-1,3-dimethylbarbiturate hemihydrate |
| Authors of publication | Vaduganathan, Manickkam; Doraisamyraja, Kalaivani |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 10 |
| Pages of publication | 256 - 258 |
| a | 17.7242 ± 0.0005 Å |
| b | 14.2576 ± 0.0005 Å |
| c | 17.4321 ± 0.0007 Å |
| α | 90° |
| β | 116.259 ± 0.003° |
| γ | 90° |
| Cell volume | 3950.6 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0882 |
| Residual factor for significantly intense reflections | 0.0563 |
| Weighted residual factors for significantly intense reflections | 0.1383 |
| Weighted residual factors for all reflections included in the refinement | 0.1752 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181900 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/00 |
2240009.cif 2240009.hkl |
| 181320 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/00. |
2240009.cif 2240009.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2240009.cif 2240009.hkl |
| 124355 | 2014-09-28 | cif/ hkl/ Adding structures of 2240009 via cif-deposit CGI script. |
2240009.cif 2240009.hkl |
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Users of the data should acknowledge the original authors of the
structural data.