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Information card for entry 2236398
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| Coordinates | 2236398.cif |
|---|---|
| Structure factors | 2236398.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-Nitroanilinium <i>p</i>-toluenesulfonate |
|---|---|
| Formula | C13 H14 N2 O5 S |
| Calculated formula | C13 H14 N2 O5 S |
| SMILES | c1(ccc(cc1)C)S(=O)(=O)[O-].c1(ccc(cc1)N(=O)=O)[NH3+] |
| Title of publication | 4-Nitroanilinium <i>p</i>-toluenesulfonate |
| Authors of publication | Sivakumar, P. K.; Krishnakumar, M.; Kanagadurai, R.; Chakkaravarthi, G.; Mohankumar, R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 10 |
| Pages of publication | o3059 |
| a | 6.216 ± 0.005 Å |
| b | 30.674 ± 0.004 Å |
| c | 7.405 ± 0.005 Å |
| α | 90° |
| β | 97.048 ± 0.005° |
| γ | 90° |
| Cell volume | 1401.2 ± 1.5 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0561 |
| Residual factor for significantly intense reflections | 0.0528 |
| Weighted residual factors for significantly intense reflections | 0.1324 |
| Weighted residual factors for all reflections included in the refinement | 0.1342 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.215 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181285 (current) | 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 2/23/63. |
2236398.cif 2236398.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. |
2236398.cif 2236398.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236398.cif 2236398.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. | 2236398.cif 2236398.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236398.cif 2236398.hkl |
| 69968 | 2012-12-21 | cif/ Adding structures of 2236398 via cif-deposit CGI script. |
2236398.cif |
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Users of the data should acknowledge the original authors of the
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