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Information card for entry 2228659
Preview
| Coordinates | 2228659.cif |
|---|---|
| Structure factors | 2228659.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-[(<i>E</i>)-2-Chloro-3,3,3-trifluoroprop-1-en-1-yl]-<i>N</i>-(2- chlorophenyl)-2,2-dimethylcyclopropane-1-carboxamide |
|---|---|
| Formula | C15 H14 Cl2 F3 N O |
| Calculated formula | C15 H14 Cl2 F3 N O |
| SMILES | Cl/C(=C\[C@@H]1[C@@H](C1(C)C)C(=O)Nc1ccccc1Cl)C(F)(F)F.Cl/C(=C\[C@H]1[C@H](C1(C)C)C(=O)Nc1ccccc1Cl)C(F)(F)F |
| Title of publication | 3-[(<i>E</i>)-2-Chloro-3,3,3-trifluoroprop-1-en-1-yl]-<i>N</i>-(2-chlorophenyl)-2,2-dimethylcyclopropane-1-carboxamide |
| Authors of publication | Liu, Dong-Qing; Yan, Fan-Yong; Gao, Yun-Ying; Guo, Lei; Kong, Zi |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 1 |
| Pages of publication | o61 |
| a | 18.454 ± 0.004 Å |
| b | 9.335 ± 0.0019 Å |
| c | 18.981 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3269.8 ± 1.2 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0518 |
| Residual factor for significantly intense reflections | 0.0441 |
| Weighted residual factors for significantly intense reflections | 0.1099 |
| Weighted residual factors for all reflections included in the refinement | 0.1151 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
2228659.cif 2228659.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. |
2228659.cif 2228659.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228659.cif 2228659.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. | 2228659.cif 2228659.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228659.cif 2228659.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228659.cif 2228659.hkl |
| 9791 | 2011-02-10 | ../uploads/cif-deposit/cod/cif Adding structures of 2228659 via cif-deposit CGI script. |
2228659.cif |
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