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Information card for entry 2228640
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| Coordinates | 2228640.cif |
|---|---|
| Structure factors | 2228640.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>-(4-{4-[2-(Trifluoromethoxy)phenyl]piperazin-1-yl}butyl)thiophene-2- carboxamide |
|---|---|
| Formula | C20 H28 F3 N3 O4 S |
| Calculated formula | C20 H28 F3 N3 O4 S |
| SMILES | O=C(c1cccs1)NCCCCN1CCN(CC1)c1ccccc1OC(F)(F)F.O.O |
| Title of publication | <i>N</i>-(4-{4-[2-(Trifluoromethoxy)phenyl]piperazin-1-yl}butyl)thiophene-2-carboxamide dihydrate |
| Authors of publication | Cai, Jin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 1 |
| Pages of publication | o125 |
| a | 9.361 ± 0.002 Å |
| b | 35.966 ± 0.009 Å |
| c | 6.9102 ± 0.0017 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2326.5 ± 1 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0855 |
| Residual factor for significantly intense reflections | 0.0559 |
| Weighted residual factors for significantly intense reflections | 0.148 |
| Weighted residual factors for all reflections included in the refinement | 0.1734 |
| 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 |
|---|---|---|---|
| 181207 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/86. |
2228640.cif 2228640.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2228640.cif 2228640.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228640.cif 2228640.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. | 2228640.cif 2228640.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228640.cif 2228640.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228640.cif 2228640.hkl |
| 9763 | 2011-02-10 | ../uploads/cif-deposit/cod/cif Adding structures of 2228640 via cif-deposit CGI script. |
2228640.cif |
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Users of the data should acknowledge the original authors of the
structural data.