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Information card for entry 2235170
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| Coordinates | 2235170.cif |
|---|---|
| Structure factors | 2235170.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 4,5-Dibromo-2,7-di-<i>tert</i>-butyl-9,9-dimethyl-9<i>H</i>-thioxanthene |
|---|---|
| Formula | C23 H28 Br2 S |
| Calculated formula | C23 H28 Br2 S |
| SMILES | Brc1cc(cc2C(c3cc(cc(Br)c3Sc12)C(C)(C)C)(C)C)C(C)(C)C |
| Title of publication | 4,5-Dibromo-2,7-di-<i>tert</i>-butyl-9,9-dimethyl-9<i>H</i>-thioxanthene |
| Authors of publication | Rubio, Omayra H.; Fuentes de Arriba, Angel L.; Sanz, Francisca; Muniz, Francisco M.; Morán, Joaquín R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | o1814 |
| a | 21.8234 ± 0.0002 Å |
| b | 21.8234 Å |
| c | 18.8025 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 8954.9 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 110 |
| Hermann-Mauguin space group symbol | I 41 c d |
| Hall space group symbol | I 4bw -2c |
| Residual factor for all reflections | 0.043 |
| Residual factor for significantly intense reflections | 0.0396 |
| Weighted residual factors for significantly intense reflections | 0.1114 |
| Weighted residual factors for all reflections included in the refinement | 0.1141 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2235170.cif 2235170.hkl |
| 181273 | 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 2/23/51. |
2235170.cif 2235170.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. |
2235170.cif 2235170.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235170.cif 2235170.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. | 2235170.cif 2235170.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235170.cif 2235170.hkl |
| 61847 | 2012-07-05 | cif/ Adding structures of 2235170 via cif-deposit CGI script. |
2235170.cif |
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Users of the data should acknowledge the original authors of the
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