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Information card for entry 2231309
Preview
| Coordinates | 2231309.cif |
|---|---|
| Structure factors | 2231309.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>E</i>)-2-[4-(Dimethylamino)styryl]-1-methylpyridinium triiodide |
|---|---|
| Formula | C16 H19 I3 N2 |
| Calculated formula | C16 H19 I3 N2 |
| SMILES | [I-](I)I.c1cccc(/C=C/c2ccc(N(C)C)cc2)[n+]1C |
| Title of publication | (<i>E</i>)-2-[4-(Dimethylamino)styryl]-1-methylpyridinium triiodide |
| Authors of publication | Fun, Hoong-Kun; Chanawanno, Kullapa; Chantrapromma, Suchada |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o2151 |
| a | 19.876 ± 0.0003 Å |
| b | 6.6126 ± 0.0001 Å |
| c | 14.4421 ± 0.0002 Å |
| α | 90° |
| β | 95.107 ± 0.001° |
| γ | 90° |
| Cell volume | 1890.62 ± 0.05 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 12 |
| Hermann-Mauguin space group symbol | C 1 2/m 1 |
| Hall space group symbol | -C 2y |
| Residual factor for all reflections | 0.0334 |
| Residual factor for significantly intense reflections | 0.0302 |
| Weighted residual factors for significantly intense reflections | 0.0766 |
| Weighted residual factors for all reflections included in the refinement | 0.0791 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| 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. |
2231309.cif 2231309.hkl |
| 181235 | 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 2/23/13. |
2231309.cif 2231309.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. |
2231309.cif 2231309.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2231309.cif 2231309.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231309.cif 2231309.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2231309.cif 2231309.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231309.cif 2231309.hkl |
| 27224 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231309 via cif-deposit CGI script. |
2231309.cif |
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Users of the data should acknowledge the original authors of the
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