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Information card for entry 2240311
Preview
| Coordinates | 2240311.cif |
|---|---|
| Structure factors | 2240311.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,7,8,9-Tetrachloro-4-(3,5-dichlorobenzyl)-10,10-dimethoxy-4-azatricyclo[5.2.1.0^2,6^]dec-8-ene-3,5-dione |
|---|---|
| Formula | C17 H11 Cl6 N O4 |
| Calculated formula | C17 H11 Cl6 N O4 |
| SMILES | Cl[C@]12[C@@H]3C(=O)N(C(=O)[C@@H]3[C@](Cl)(C(=C1Cl)Cl)C2(OC)OC)c1cc(Cl)cc(Cl)c1 |
| Title of publication | Crystal structure of 1,7,8,9-tetrachloro-4-(3,5-dichlorobenzyl)-10,10-dimethoxy-4-azatricyclo[5.2.1.0^2,6^]dec-8-ene-3,5-dione |
| Authors of publication | Liu, He; Zhong, Jia-liang; Sun, Wen-xia; Gong, Yan-qing; Liu, Li-hong |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 1 |
| Pages of publication | o14 - o15 |
| a | 8.9905 ± 0.0018 Å |
| b | 11.351 ± 0.002 Å |
| c | 11.482 ± 0.002 Å |
| α | 119.52 ± 0.03° |
| β | 94.51 ± 0.03° |
| γ | 90.23 ± 0.03° |
| Cell volume | 1015.2 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0513 |
| Residual factor for significantly intense reflections | 0.0428 |
| Weighted residual factors for significantly intense reflections | 0.1054 |
| Weighted residual factors for all reflections included in the refinement | 0.1107 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181903 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/03 |
2240311.cif 2240311.hkl |
| 181323 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/03. |
2240311.cif 2240311.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240311.cif 2240311.hkl |
| 128742 | 2014-12-14 | cif/ hkl/ Adding structures of 2240311 via cif-deposit CGI script. |
2240311.cif 2240311.hkl |
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Users of the data should acknowledge the original authors of the
structural data.