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Information card for entry 2237970
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| Coordinates | 2237970.cif |
|---|---|
| Structure factors | 2237970.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,2',5',6-Tetrachloro-4-[(1<i>S</i>)-1-methylpropoxy]biphenyl |
|---|---|
| Formula | C16 H14 Cl4 O |
| Calculated formula | C16 H14 Cl4 O |
| SMILES | CC[C@@H](Oc1cc(Cl)c(c(c1)Cl)c1cc(Cl)ccc1Cl)C |
| Title of publication | 2,2',5',6-Tetrachloro-4-[(1<i>S</i>)-1-methylpropoxy]biphenyl |
| Authors of publication | Lehmler, Hans-Joachim; Wu, Huimin; Parkin, Sean |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 6 |
| Pages of publication | o983 |
| a | 10.3301 ± 0.0002 Å |
| b | 10.5415 ± 0.0002 Å |
| c | 15.216 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1656.94 ± 0.06 Å3 |
| Cell temperature | 90 ± 0.2 K |
| Ambient diffraction temperature | 90 ± 0.2 K |
| Number of distinct elements | 4 |
| 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 | 0.0435 |
| Residual factor for significantly intense reflections | 0.0336 |
| Weighted residual factors for significantly intense reflections | 0.0763 |
| Weighted residual factors for all reflections included in the refinement | 0.0813 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.092 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181301 (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 2/23/79. |
2237970.cif 2237970.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. |
2237970.cif 2237970.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. |
2237970.cif 2237970.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237970.cif 2237970.hkl |
| 86662 | 2013-07-11 | cif/ Adding structures of 2237970 via cif-deposit CGI script. |
2237970.cif |
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Users of the data should acknowledge the original authors of the
structural data.