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Information card for entry 2238165
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| Coordinates | 2238165.cif |
|---|---|
| Structure factors | 2238165.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-(4-Methylphenylsulfonyl)piperazin-1-ium trifluoroacetate |
|---|---|
| Formula | C13 H17 F3 N2 O4 S |
| Calculated formula | C13 H17 F3 N2 O4 S |
| SMILES | c1(ccc(cc1)C)S(=O)(=O)N1CC[NH2+]CC1.FC(F)(F)C(=O)[O-] |
| Title of publication | 4-(4-Methylphenylsulfonyl)piperazin-1-ium trifluoroacetate |
| Authors of publication | Sreenivasa, S.; Mohan, N. R.; Madhu Chakrapani Rao, T.; Suchetan, P. A.; Palakshamurthy, B. S.; Vijithkumar |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 7 |
| Pages of publication | o1112 |
| a | 7.8796 ± 0.0006 Å |
| b | 22.5891 ± 0.0015 Å |
| c | 9.4626 ± 0.0007 Å |
| α | 90° |
| β | 110.446 ± 0.003° |
| γ | 90° |
| Cell volume | 1578.2 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.044 |
| Residual factor for significantly intense reflections | 0.0371 |
| Weighted residual factors for significantly intense reflections | 0.0893 |
| Weighted residual factors for all reflections included in the refinement | 0.094 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181303 (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 2/23/81. |
2238165.cif 2238165.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. |
2238165.cif 2238165.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2238165.cif 2238165.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2238165.cif 2238165.hkl |
| 87412 | 2013-08-27 | cif/ Adding structures of 2238165 via cif-deposit CGI script. |
2238165.cif |
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Users of the data should acknowledge the original authors of the
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