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Information card for entry 2243866
Preview
| Coordinates | 2243866.cif |
|---|---|
| Structure factors | 2243866.hkl |
| Original IUCr paper | HTML |
| Chemical name | (3a<i>R</i>,4<i>S</i>,7<i>S</i>,7a<i>S</i>)-4,5,6,7,8,8-Hexachloro-2-{6-[(3a<i>R</i>,4<i>R</i>,7<i>R</i>,7a<i>S</i>)-4,5,6,7,8,8-hexachloro-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2<i>H</i>-4,7-methanoisoindol-2-yl]hexyl}-3a,4,7,7a-tetrahydro-1<i>H</i>-4,7-methanoisoindole-1,3(2<i>H</i>)-dione |
|---|---|
| Formula | C24 H16 Cl12 N2 O4 |
| Calculated formula | C24 H16 Cl12 N2 O4 |
| SMILES | [C@H]12[C@@]3(C([C@]([C@H]1C(=O)N(C2=O)CCCCCCN1C(=O)[C@@H]2[C@]4(C([C@@]([C@@H]2C1=O)(C(=C4Cl)Cl)Cl)(Cl)Cl)Cl)(C(=C3Cl)Cl)Cl)(Cl)Cl)Cl |
| Title of publication | Crystal structure and Hirshfeld surface analysis of (3a<i>R</i>,4<i>S</i>,7<i>S</i>,7a<i>S</i>)-4,5,6,7,8,8-hexachloro-2-{6-[(3a<i>R</i>,4<i>R</i>,7<i>R</i>,7a<i>S</i>)-4,5,6,7,8,8-hexachloro-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2<i>H</i>-4,7-methanoisoindol-2-yl]hexyl}-3a,4,7,7a-tetrahydro-1<i>H</i>-4,7-methanoisoindole-1,3(2<i>H</i>)-dione |
| Authors of publication | Alikhanova, Aygun I.; Atioğlu, Zeliha; Akkurt, Mehmet; Mlowe, Sixberth |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 8 |
| Pages of publication | 775 - 779 |
| a | 8.9549 ± 0.0003 Å |
| b | 10.5908 ± 0.0004 Å |
| c | 16.6043 ± 0.0006 Å |
| α | 90° |
| β | 103.499 ± 0.001° |
| γ | 90° |
| Cell volume | 1531.24 ± 0.1 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0232 |
| Residual factor for significantly intense reflections | 0.0207 |
| Weighted residual factors for significantly intense reflections | 0.0514 |
| Weighted residual factors for all reflections included in the refinement | 0.0529 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 267457 (current) | 2021-07-10 | cif/ hkl/ Adding structures of 2243866 via cif-deposit CGI script. |
2243866.cif 2243866.hkl |
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