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Information card for entry 2240634
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| Coordinates | 2240634.cif |
|---|---|
| Structure factors | 2240634.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 4'-Bromo-2,3,5,6-tetrafluorobiphenyl-4-carbonitrile |
|---|---|
| Formula | C13 H4 Br F4 N |
| Calculated formula | C13 H4 Br F4 N |
| SMILES | Brc1ccc(c2c(F)c(F)c(C#N)c(F)c2F)cc1 |
| Title of publication | Crystal structure of 4'-bromo-2,3,5,6-tetrafluorobiphenyl-4-carbonitrile |
| Authors of publication | Heckel, Ricarda; Hulliger, Jürg; Schwarzer, Anke; Weber, Edwin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 5 |
| Pages of publication | o347 - o348 |
| a | 7.356 ± 0.0015 Å |
| b | 12.107 ± 0.002 Å |
| c | 12.723 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1133.1 ± 0.4 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0341 |
| Residual factor for significantly intense reflections | 0.0277 |
| Weighted residual factors for significantly intense reflections | 0.0505 |
| Weighted residual factors for all reflections included in the refinement | 0.0521 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.987 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181906 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/06 |
2240634.cif 2240634.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2240634.cif 2240634.hkl |
| 136426 | 2015-05-13 | cif/ hkl/ Adding structures of 2240634 via cif-deposit CGI script. |
2240634.cif 2240634.hkl |
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Users of the data should acknowledge the original authors of the
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