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Information card for entry 2238494
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| Coordinates | 2238494.cif |
|---|---|
| Structure factors | 2238494.hkl |
| Original IUCr paper | HTML |
| Common name | [2,5-Dibromo-4-(4-methylbenzoyl)phenyl](4-methylphenyl)methanone |
|---|---|
| Chemical name | 1,4-Dibromo-2,5-di-<i>p</i>-toluoylbenzene |
| Formula | C22 H16 Br2 O2 |
| Calculated formula | C22 H16 Br2 O2 |
| SMILES | O=C(c1cc(Br)c(cc1Br)C(=O)c1ccc(cc1)C)c1ccc(cc1)C |
| Title of publication | 1,4-Dibromo-2,5-di-<i>p</i>-toluoylbenzene |
| Authors of publication | He, Guang-Ke; Song, Guang-Liang; Chen, Chen; Zhu, Hong-Jun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 9 |
| Pages of publication | o1444 |
| a | 9.855 ± 0.002 Å |
| b | 12.064 ± 0.002 Å |
| c | 16.345 ± 0.003 Å |
| α | 90° |
| β | 97.61 ± 0.03° |
| γ | 90° |
| Cell volume | 1926.2 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1644 |
| Residual factor for significantly intense reflections | 0.0651 |
| Weighted residual factors for significantly intense reflections | 0.1082 |
| Weighted residual factors for all reflections included in the refinement | 0.1325 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.998 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181306 (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 2/23/84. |
2238494.cif 2238494.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. |
2238494.cif 2238494.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238494.cif 2238494.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238494.cif 2238494.hkl |
| 88630 | 2013-10-02 | cif/ Adding structures of 2238494 via cif-deposit CGI script. |
2238494.cif |
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