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Information card for entry 2018032
Preview
| Coordinates | 2018032.cif |
|---|---|
| Structure factors | 2018032.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,4-dibromo-2,5-dimethylbenzene |
|---|---|
| Formula | C8 H8 Br2 |
| Calculated formula | C8 H8 Br2 |
| SMILES | Cc1cc(Br)c(cc1Br)C |
| Title of publication | A new polymorph of 1,4-dibromo-2,5-dimethylbenzene: H···Br and Br···π <i>versus</i> Br···Br interactions |
| Authors of publication | Jones, Peter G.; Kuś, Piotr |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 4 |
| Pages of publication | o131 - o133 |
| a | 6.2597 ± 0.0006 Å |
| b | 10.482 ± 0.0011 Å |
| c | 6.4281 ± 0.0006 Å |
| α | 90° |
| β | 98.134 ± 0.004° |
| γ | 90° |
| Cell volume | 417.53 ± 0.07 Å3 |
| Cell temperature | 133 ± 2 K |
| Ambient diffraction temperature | 133 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0198 |
| Residual factor for significantly intense reflections | 0.0187 |
| Weighted residual factors for significantly intense reflections | 0.0504 |
| Weighted residual factors for all reflections included in the refinement | 0.0508 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.132 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180849 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/80. |
2018032.cif 2018032.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018032.cif 2018032.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018032.cif 2018032.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. | 2018032.cif 2018032.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2018032.cif 2018032.hkl |
| 19531 | 2011-05-17 | hkl/2/ Adding Fobs data for the latest IUCr deposition. |
2018032.cif 2018032.hkl |
| 19111 | 2011-05-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2018032 via cif-deposit CGI script. |
2018032.cif |
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Users of the data should acknowledge the original authors of the
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