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Information card for entry 2018677
Preview
| Coordinates | 2018677.cif |
|---|---|
| Structure factors | 2018677.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | <i>N</i>-(4-Methoxyphenyl)-4-(trifluoromethyl)benzenesulfonamide |
|---|---|
| Formula | C14 H12 F3 N O3 S |
| Calculated formula | C14 H12 F3 N O3 S |
| SMILES | S(=O)(=O)(Nc1ccc(OC)cc1)c1ccc(cc1)C(F)(F)F |
| Title of publication | Eight isostructural 4,4'-disubstituted <i>N</i>-phenylbenzenesulfonamides |
| Authors of publication | Gelbrich, Thomas; Threlfall, Terence L.; Hursthouse, Michael B. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 10 |
| Pages of publication | o421 - o426 |
| a | 22.1833 ± 0.0014 Å |
| b | 12.8024 ± 0.0008 Å |
| c | 5.0114 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1423.23 ± 0.15 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0877 |
| Residual factor for significantly intense reflections | 0.0551 |
| Weighted residual factors for significantly intense reflections | 0.1097 |
| Weighted residual factors for all reflections included in the refinement | 0.1227 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201957 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2018677.cif 2018677.hkl |
| 180855 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/86. |
2018677.cif 2018677.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018677.cif 2018677.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018677.cif 2018677.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. | 2018677.cif 2018677.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. |
2018677.cif 2018677.hkl |
| 70276 | 2012-12-21 | cif/ Adding structures of 2018676, 2018677, 2018678, 2018679, 2018680, 2018681, 2018682, 2018683 via cif-deposit CGI script. |
2018677.cif |
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Users of the data should acknowledge the original authors of the
structural data.