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Information card for entry 2235838
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| Coordinates | 2235838.cif |
|---|---|
| Structure factors | 2235838.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-{[7-(Trifluoromethyl)quinolin-4-yl]amino}benzenesulfonamide‒ethanol‒ methanol (1/0.47/0.53) |
|---|---|
| Formula | C17.47 H16.94 F3 N3 O3 S |
| Calculated formula | C17.47 H16.94 F3 N3 O3 S |
| Title of publication | 4-{[7-(Trifluoromethyl)quinolin-4-yl]amino}benzenesulfonamide‒ethanol‒methanol (1/0.47/0.53) |
| Authors of publication | Ghorab, Mostafa M.; Al-Said, Mansour S.; Al-Mishari, Abdullah A.; Quah, Ching Kheng; Fun, Hoong-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o2396 |
| a | 8.6037 ± 0.0001 Å |
| b | 9.3146 ± 0.0002 Å |
| c | 11.459 ± 0.0002 Å |
| α | 92.463 ± 0.001° |
| β | 91.544 ± 0.001° |
| γ | 92.969 ± 0.001° |
| Cell volume | 915.85 ± 0.03 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.047 |
| Residual factor for significantly intense reflections | 0.0448 |
| Weighted residual factors for significantly intense reflections | 0.1272 |
| Weighted residual factors for all reflections included in the refinement | 0.1293 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181280 (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 2/23/58. |
2235838.cif 2235838.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. |
2235838.cif 2235838.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235838.cif 2235838.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. | 2235838.cif 2235838.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235838.cif 2235838.hkl |
| 65907 | 2012-09-06 | cif/ Adding structures of 2235838 via cif-deposit CGI script. |
2235838.cif |
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Users of the data should acknowledge the original authors of the
structural data.