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Information card for entry 2231407
Preview
| Coordinates | 2231407.cif |
|---|---|
| Structure factors | 2231407.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,7,8,9,10,10-Hexachloro-4-(thiophen-2-ylmethyl)-4- azatricyclo[5.2.1.0^2,6^]dec-8-ene-3,5-dione |
|---|---|
| Formula | C14 H7 Cl6 N O2 S |
| Calculated formula | C14 H7 Cl6 N O2 S |
| SMILES | [C@]12([C@H]3C(=O)N(C(=O)[C@H]3[C@@](C(=C1Cl)Cl)(C2(Cl)Cl)Cl)Cc1cccs1)Cl |
| Title of publication | 1,7,8,9,10,10-Hexachloro-4-(thiophen-2-ylmethyl)-4-azatricyclo[5.2.1.0^2,6^]dec-8-ene-3,5-dione |
| Authors of publication | Manohar, R.; Harikrishna, M.; Ramanathan, C. R.; SureshKumar, M.; Gunasekaran, K. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o2391 |
| a | 23.8136 ± 0.001 Å |
| b | 23.8136 ± 0.001 Å |
| c | 12.624 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 7158.9 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 88 |
| Hermann-Mauguin space group symbol | I 41/a :2 |
| Hall space group symbol | -I 4ad |
| Residual factor for all reflections | 0.0815 |
| Residual factor for significantly intense reflections | 0.0371 |
| Weighted residual factors for significantly intense reflections | 0.068 |
| Weighted residual factors for all reflections included in the refinement | 0.0745 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.821 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181236 (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 2/23/14. |
2231407.cif 2231407.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. |
2231407.cif 2231407.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231407.cif 2231407.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2231407.cif 2231407.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231407.cif 2231407.hkl |
| 27532 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231407 via cif-deposit CGI script. |
2231407.cif |
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Users of the data should acknowledge the original authors of the
structural data.