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Information card for entry 2240432
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| Coordinates | 2240432.cif |
|---|---|
| Structure factors | 2240432.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-Bromoanilinium 4-methylbenzenesulfonate |
|---|---|
| Formula | C13 H14 Br N O3 S |
| Calculated formula | C13 H14 Br N O3 S |
| SMILES | c1(ccc(cc1)S(=O)(=O)[O-])C.c1(ccc(cc1)[NH3+])Br |
| Title of publication | Crystal structure of 4-bromoanilinium 4-methylbenzenesulfonate |
| Authors of publication | Sivakumar, P. K.; Kumar, M. Krishna; Kumar, R. Mohan; Chakkaravarthi, G.; Kanagadurai, R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 3 |
| Pages of publication | o163 - o164 |
| a | 5.7908 ± 0.0003 Å |
| b | 7.6004 ± 0.0004 Å |
| c | 15.9073 ± 0.0007 Å |
| α | 94.716 ± 0.002° |
| β | 96.52 ± 0.003° |
| γ | 92.732 ± 0.002° |
| Cell volume | 692.09 ± 0.06 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0419 |
| Residual factor for significantly intense reflections | 0.0326 |
| Weighted residual factors for significantly intense reflections | 0.0796 |
| Weighted residual factors for all reflections included in the refinement | 0.0828 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181904 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/04 |
2240432.cif 2240432.hkl |
| 181324 | 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 2/24/04. |
2240432.cif 2240432.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. |
2240432.cif 2240432.hkl |
| 131810 | 2015-02-13 | cif/ hkl/ Adding structures of 2240432 via cif-deposit CGI script. |
2240432.cif 2240432.hkl |
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Users of the data should acknowledge the original authors of the
structural data.