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Information card for entry 2240304
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| Coordinates | 2240304.cif |
|---|---|
| Structure factors | 2240304.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-(Dimethylamino)pyridinium 4-aminobenzoate dihydrate |
|---|---|
| Formula | C14 H21 N3 O4 |
| Calculated formula | C14 H21 N3 O4 |
| SMILES | c1(ccc(cc1)C(=O)[O-])N.c1cc(cc[nH+]1)N(C)C.O.O |
| Title of publication | Crystal structure of 4-(dimethylamino)pyridinium 4-aminobenzoate dihydrate |
| Authors of publication | Thirunavukkarasu, A.; Silambarasan, A.; Kumar, R. Mohan; Umarani, P. R.; Chakkaravarthi, G. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 1 |
| Pages of publication | o26 - o27 |
| a | 9.3402 ± 0.0007 Å |
| b | 9.7999 ± 0.0007 Å |
| c | 10.2132 ± 0.0008 Å |
| α | 65.755 ± 0.003° |
| β | 69.983 ± 0.002° |
| γ | 89.212 ± 0.003° |
| Cell volume | 792.08 ± 0.11 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.0863 |
| Residual factor for significantly intense reflections | 0.0539 |
| Weighted residual factors for significantly intense reflections | 0.1384 |
| Weighted residual factors for all reflections included in the refinement | 0.1678 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181903 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/03 |
2240304.cif 2240304.hkl |
| 181323 | 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 2/24/03. |
2240304.cif 2240304.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2240304.cif 2240304.hkl |
| 128736 | 2014-12-14 | cif/ hkl/ Adding structures of 2240304 via cif-deposit CGI script. |
2240304.cif 2240304.hkl |
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Users of the data should acknowledge the original authors of the
structural data.