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Information card for entry 2237740
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| Coordinates | 2237740.cif |
|---|---|
| Structure factors | 2237740.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 3,4',5-Trichlorobiphenyl-4-yl 2,2,2-trichloroethyl sulfate |
|---|---|
| Formula | C14 H8 Cl6 O4 S |
| Calculated formula | C14 H8 Cl6 O4 S |
| SMILES | S(=O)(=O)(Oc1c(Cl)cc(cc1Cl)c1ccc(Cl)cc1)OCC(Cl)(Cl)Cl |
| Title of publication | 3,4',5-Trichlorobiphenyl-4-yl 2,2,2-trichloroethyl sulfate |
| Authors of publication | Lehmler, Hans-Joachim; He, Xianran; Duffel, Michael W.; Parkin, Sean |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 4 |
| Pages of publication | o620 |
| a | 13.993 ± 0.003 Å |
| b | 9.189 ± 0.0018 Å |
| c | 28.778 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3700.3 ± 1.3 Å3 |
| Cell temperature | 90 ± 0.2 K |
| Ambient diffraction temperature | 90 ± 0.2 K |
| Number of distinct elements | 5 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.068 |
| Residual factor for significantly intense reflections | 0.0643 |
| Weighted residual factors for significantly intense reflections | 0.158 |
| Weighted residual factors for all reflections included in the refinement | 0.1605 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.152 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2237740.cif 2237740.hkl |
| 181299 | 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 2/23/77. |
2237740.cif 2237740.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. |
2237740.cif 2237740.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. |
2237740.cif 2237740.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237740.cif 2237740.hkl |
| 85502 | 2013-05-07 | cif/ Adding structures of 2237740 via cif-deposit CGI script. |
2237740.cif |
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Users of the data should acknowledge the original authors of the
structural data.