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Information card for entry 2240255
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| Coordinates | 2240255.cif |
|---|---|
| Structure factors | 2240255.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 4-Amino-1-(4-methylbenzyl)pyridinium bromide |
|---|---|
| Formula | C13 H15 Br N2 |
| Calculated formula | C13 H15 Br N2 |
| SMILES | [Br-].[n+]1(ccc(N)cc1)Cc1ccc(cc1)C |
| Title of publication | Crystal structure of 4-amino-1-(4-methylbenzyl)pyridinium bromide |
| Authors of publication | Sharmila, N.; Sundar, T. V.; Yasodha, A.; Puratchikody, A.; Sridhar, B. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 12 |
| Pages of publication | o1293 - o1294 |
| a | 10.5646 ± 0.0006 Å |
| b | 18.798 ± 0.0011 Å |
| c | 26.9782 ± 0.0016 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5357.7 ± 0.5 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0794 |
| Residual factor for significantly intense reflections | 0.0386 |
| Weighted residual factors for significantly intense reflections | 0.0925 |
| Weighted residual factors for all reflections included in the refinement | 0.1096 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2240255.cif 2240255.hkl |
| 181902 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/02 |
2240255.cif 2240255.hkl |
| 181322 | 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 2/24/02. |
2240255.cif 2240255.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240255.cif 2240255.hkl |
| 127946 | 2014-11-28 | cif/ hkl/ Adding structures of 2240255 via cif-deposit CGI script. |
2240255.cif 2240255.hkl |
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