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Information card for entry 2020085
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| Coordinates | 2020085.cif |
|---|---|
| Structure factors | 2020085.hkl |
| Original IUCr paper | HTML |
| Chemical name | 6,6,12,12-Tetrachlorotricyclo[8.2.0.0^4,7^]dodecane-5,11-dione |
|---|---|
| Formula | C12 H12 Cl4 O2 |
| Calculated formula | C12 H12 Cl4 O2 |
| SMILES | ClC1(Cl)[C@H]2CC[C@H]3C(=O)C(Cl)(Cl)[C@H]3CC[C@H]2C1=O.ClC1(Cl)[C@@H]2CC[C@@H]3C(=O)C(Cl)(Cl)[C@@H]3CC[C@@H]2C1=O |
| Title of publication | Crystal structure of 6,6,12,12-tetrachlorotricyclo[8.2.0.04,7]dodecane-5,11-dione |
| Authors of publication | Turan Akın, Esra; Hökelek, Tuncer |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 9 |
| Pages of publication | 1000 |
| a | 10.9786 ± 0.0003 Å |
| b | 10.9374 ± 0.0003 Å |
| c | 23.5429 ± 0.0005 Å |
| α | 90° |
| β | 97.554 ± 0.002° |
| γ | 90° |
| Cell volume | 2802.43 ± 0.12 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1102 |
| Residual factor for significantly intense reflections | 0.0643 |
| Weighted residual factors for significantly intense reflections | 0.116 |
| Weighted residual factors for all reflections included in the refinement | 0.1309 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.104 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181870 (current) | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/00 |
2020085.cif 2020085.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2020085.cif 2020085.hkl |
| 153378 | 2015-08-13 | cif/ hkl/ Adding structures of 2020085 via cif-deposit CGI script. |
2020085.cif 2020085.hkl |
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Users of the data should acknowledge the original authors of the
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