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Information card for entry 2238215
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| Coordinates | 2238215.cif |
|---|---|
| Structure factors | 2238215.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-(4-Bromophenyl)-1-butyl-5-[1-(2-chloro-6-methylphenyl)-1<i>H</i>-tetrazol-5-yl]imidazolidine-2,4-dione |
|---|---|
| Formula | C21 H20 Br Cl N6 O2 |
| Calculated formula | C21 H20 Br Cl N6 O2 |
| SMILES | CCCCN1C(=O)N(C(=O)C1c1nnnn1c1c(C)cccc1Cl)c1ccc(cc1)Br |
| Title of publication | 3-(4-Bromophenyl)-1-butyl-5-[1-(2-chloro-6-methylphenyl)-1<i>H</i>-tetrazol-5-yl]imidazolidine-2,4-dione |
| Authors of publication | Hall, Gabriel B.; Medda, Federico; Roberts, Sue A.; Hulme, Christopher |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 7 |
| Pages of publication | o1102 - o1103 |
| a | 27.9412 ± 0.0009 Å |
| b | 8.8675 ± 0.0003 Å |
| c | 19.6581 ± 0.0006 Å |
| α | 90° |
| β | 112.5 ± 0.001° |
| γ | 90° |
| Cell volume | 4499.9 ± 0.3 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100.04 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0549 |
| Residual factor for significantly intense reflections | 0.0368 |
| Weighted residual factors for significantly intense reflections | 0.0899 |
| Weighted residual factors for all reflections included in the refinement | 0.1 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181304 (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 2/23/82. |
2238215.cif 2238215.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. |
2238215.cif 2238215.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. |
2238215.cif 2238215.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2238215.cif 2238215.hkl |
| 87468 | 2013-08-27 | cif/ Adding structures of 2238215 via cif-deposit CGI script. |
2238215.cif |
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Users of the data should acknowledge the original authors of the
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