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Information card for entry 2239455
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| Coordinates | 2239455.cif |
|---|---|
| Structure factors | 2239455.hkl |
| Original IUCr paper | HTML |
| Chemical name | Benzotriazolium 4-methylbenzenesulfonate |
|---|---|
| Formula | C13 H13 N3 O3 S |
| Calculated formula | C13 H13 N3 O3 S |
| SMILES | c1(ccc(cc1)C)S(=O)(=O)[O-].c12ccccc1[nH+]n[nH]2 |
| Title of publication | Benzotriazolium 4-methylbenzenesulfonate |
| 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 | 2014 |
| Journal volume | 70 |
| Journal issue | 3 |
| Pages of publication | o350 |
| a | 12.233 ± 0.0005 Å |
| b | 13.4144 ± 0.0006 Å |
| c | 16.332 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2680.1 ± 0.2 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0678 |
| Residual factor for significantly intense reflections | 0.04 |
| Weighted residual factors for significantly intense reflections | 0.0908 |
| Weighted residual factors for all reflections included in the refinement | 0.1082 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181894 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/94. |
2239455.cif 2239455.hkl |
| 181313 | 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 2/23/94. |
2239455.cif 2239455.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. |
2239455.cif 2239455.hkl |
| 110738 | 2014-04-19 | cif/ hkl/ Adding structures of 2239455 via cif-deposit CGI script. |
2239455.cif 2239455.hkl |
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Users of the data should acknowledge the original authors of the
structural data.