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Information card for entry 2239716
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| Coordinates | 2239716.cif |
|---|---|
| Structure factors | 2239716.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2,6-Diamino-4-(4-chlorophenyl)-1-methyl-1,4-dihydropyridine-3,5-dicarbonitrile |
|---|---|
| Formula | C14 H12 Cl N5 |
| Calculated formula | C14 H12 Cl N5 |
| SMILES | Clc1ccc(cc1)C1C(=C(N(C(=C1C#N)N)C)N)C#N |
| Title of publication | 2,6-Diamino-4-(4-chlorophenyl)-1-methyl-1,4-dihydropyridine-3,5-dicarbonitrile |
| Authors of publication | Purushothaman, Michael; Thanigaimani, Kaliyaperumal; Arshad, Suhana; Silambarasan, Sekar; Razak, Ibrahim Abdul; Ali, Kather Mohideen Sithick |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 7 |
| Pages of publication | o812 - o813 |
| a | 8.3893 ± 0.0004 Å |
| b | 8.4679 ± 0.0005 Å |
| c | 10.2571 ± 0.0006 Å |
| α | 93.148 ± 0.004° |
| β | 112.478 ± 0.003° |
| γ | 93.929 ± 0.003° |
| Cell volume | 669.12 ± 0.07 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 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 | 0.088 |
| Residual factor for significantly intense reflections | 0.0722 |
| Weighted residual factors for significantly intense reflections | 0.1954 |
| Weighted residual factors for all reflections included in the refinement | 0.2069 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2239716.cif 2239716.hkl |
| 181897 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/97. |
2239716.cif 2239716.hkl |
| 181316 | 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 2/23/97. |
2239716.cif 2239716.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. |
2239716.cif 2239716.hkl |
| 118153 | 2014-06-26 | cif/ hkl/ Adding structures of 2239716 via cif-deposit CGI script. |
2239716.cif 2239716.hkl |
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Users of the data should acknowledge the original authors of the
structural data.