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Information card for entry 2018823
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| Coordinates | 2018823.cif |
|---|---|
| Structure factors | 2018823.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | 2,3-Dibromobenzobarrelene |
|---|---|
| Chemical name | (1<i>S</i><i>R</i>,4<i>R</i><i>S</i>)-2,3-dibromo-1,4-ethenonaphthalene |
| Formula | C12 H8 Br2 |
| Calculated formula | C12 H8 Br2 |
| SMILES | BrC1=C(Br)[C@@H]2c3ccccc3[C@H]1C=C2 |
| Title of publication | A tetrabromo-1,4-ethanonaphthalene and related dibromo-1,4-ethenonaphthalene |
| Authors of publication | Boeré, René T.; Bender, Christopher O. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 3 |
| Pages of publication | 247 - 250 |
| a | 9.52 ± 0.003 Å |
| b | 6.5032 ± 0.0018 Å |
| c | 17.124 ± 0.005 Å |
| α | 90° |
| β | 100.826 ± 0.003° |
| γ | 90° |
| Cell volume | 1041.3 ± 0.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0243 |
| Residual factor for significantly intense reflections | 0.0195 |
| Weighted residual factors for significantly intense reflections | 0.0471 |
| Weighted residual factors for all reflections included in the refinement | 0.0489 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201957 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2018823.cif 2018823.hkl |
| 180857 | 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 2/01/88. |
2018823.cif 2018823.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. |
2018823.cif 2018823.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. |
2018823.cif 2018823.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2018823.cif 2018823.hkl |
| 78769 | 2013-04-02 | cif/ Adding structures of 2018822, 2018823 via cif-deposit CGI script. |
2018823.cif |
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Users of the data should acknowledge the original authors of the
structural data.