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Information card for entry 2237880
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| Coordinates | 2237880.cif |
|---|---|
| Structure factors | 2237880.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-(4-Bromophenyl)-<i>N</i>-(3,4-difluorophenyl)acetamide |
|---|---|
| Formula | C14 H10 Br F2 N O |
| Calculated formula | C14 H10 Br F2 N O |
| SMILES | O=C(Nc1ccc(c(c1)F)F)Cc1ccc(cc1)Br |
| Title of publication | 2-(4-Bromophenyl)-<i>N</i>-(3,4-difluorophenyl)acetamide |
| Authors of publication | Praveen, A.S.; Yathirajan, H. S.; Jasinski, Jerry P.; Keeley, Amanda C.; Narayana, B.; Sarojini, B. K. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 6 |
| Pages of publication | o900 - o901 |
| a | 4.9136 ± 0.0003 Å |
| b | 6.0218 ± 0.0004 Å |
| c | 42.514 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1257.93 ± 0.13 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0416 |
| Residual factor for significantly intense reflections | 0.0408 |
| Weighted residual factors for significantly intense reflections | 0.1052 |
| Weighted residual factors for all reflections included in the refinement | 0.1056 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.154 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181300 (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 2/23/78. |
2237880.cif 2237880.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. |
2237880.cif 2237880.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237880.cif 2237880.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237880.cif 2237880.hkl |
| 86561 | 2013-07-11 | cif/ Adding structures of 2237880 via cif-deposit CGI script. |
2237880.cif |
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Users of the data should acknowledge the original authors of the
structural data.