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Information card for entry 2234228
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| Coordinates | 2234228.cif |
|---|---|
| Structure factors | 2234228.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 1-(4-Methylphenyl)-3-phenyl-1<i>H</i>-pyrazol-5-yl 4-nitrobenzenesulfonate |
|---|---|
| Formula | C22 H17 N3 O5 S |
| Calculated formula | C22 H17 N3 O5 S |
| SMILES | S(=O)(=O)(Oc1n(nc(c1)c1ccccc1)c1ccc(cc1)C)c1ccc(N(=O)=O)cc1 |
| Title of publication | 1-(4-Methylphenyl)-3-phenyl-1<i>H</i>-pyrazol-5-yl 4-nitrobenzenesulfonate |
| Authors of publication | Wardell, Solange M. S. V.; Tiekink, Edward R. T.; Wardell, James L. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 4 |
| Pages of publication | o1086 - o1087 |
| a | 13.5339 ± 0.0012 Å |
| b | 10.4827 ± 0.001 Å |
| c | 14.9303 ± 0.0013 Å |
| α | 90° |
| β | 111.975 ± 0.003° |
| γ | 90° |
| Cell volume | 1964.3 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0796 |
| Residual factor for significantly intense reflections | 0.0686 |
| Weighted residual factors for significantly intense reflections | 0.1698 |
| Weighted residual factors for all reflections included in the refinement | 0.1788 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.191 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2234228.cif 2234228.hkl |
| 181264 | 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 2/23/42. |
2234228.cif 2234228.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. |
2234228.cif 2234228.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234228.cif 2234228.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. | 2234228.cif 2234228.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234228.cif 2234228.hkl |
| 55494 | 2012-05-05 | cif/ Adding structures of 2234228 via cif-deposit CGI script. |
2234228.cif |
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Users of the data should acknowledge the original authors of the
structural data.