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Information card for entry 2232114
Preview
| Coordinates | 2232114.cif |
|---|---|
| Structure factors | 2232114.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,1,1-Trifluoro-4-(thiophen-2-yl)-4-[(2-{[4,4,4-trifluoro-3-oxo-1-(thiophen-2- yl)but-1-en-1-yl]amino}ethyl)amino]but-3-en-2-one |
|---|---|
| Formula | C18 H14 F6 N2 O2 S2 |
| Calculated formula | C18 H14 F6 N2 O2 S2 |
| SMILES | O=C(C(F)(F)F)/C=C(c1cccs1)/NCCN/C(=C\C(=O)C(F)(F)F)c1cccs1 |
| Title of publication | 1,1,1-Trifluoro-4-(thiophen-2-yl)-4-[(2-{[4,4,4-trifluoro-3-oxo-1-(thiophen-2-yl)but-1-en-1-yl]amino}ethyl)amino]but-3-en-2-one |
| Authors of publication | Asiri, Abdullah M.; Al-Youbi, Abdulrahman O.; Faidallah, Hassan M.; Ng, Seik Weng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 10 |
| Pages of publication | o2659 - o2660 |
| a | 20.452 ± 0.0004 Å |
| b | 12.5201 ± 0.0002 Å |
| c | 15.8328 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4054.16 ± 0.11 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0538 |
| Residual factor for significantly intense reflections | 0.0461 |
| Weighted residual factors for significantly intense reflections | 0.1143 |
| Weighted residual factors for all reflections included in the refinement | 0.1217 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181243 (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 2/23/21. |
2232114.cif 2232114.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. |
2232114.cif 2232114.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232114.cif 2232114.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. | 2232114.cif 2232114.hkl |
| 29951 | 2011-11-08 | hkl/ Adding the most recent Fobs data from the IUCr journals. |
2232114.cif 2232114.hkl |
| 29408 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232114 via cif-deposit CGI script. |
2232114.cif |
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