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Information card for entry 2238262
Preview
| Coordinates | 2238262.cif |
|---|---|
| Structure factors | 2238262.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 5,11,17,23-Tetra-<i>tert</i>-butyl-25,26,27,28-tetrakis(4-methylsulfanylbenzyloxy)-2,8,14,20-tetrathiacalix[4]arene |
|---|---|
| Formula | C72 H80 O4 S8 |
| Calculated formula | C72 H80 O4 S8 |
| SMILES | CSc1ccc(cc1)COc1c2Sc3cc(cc(c3OCc3ccc(cc3)SC)Sc3cc(cc(Sc4c(c(Sc1cc(c2)C(C)(C)C)cc(c4)C(C)(C)C)OCc1ccc(cc1)SC)c3OCc1ccc(cc1)SC)C(C)(C)C)C(C)(C)C |
| Title of publication | 1,3-Alternate conformer 5,11,17,23-tetra-<i>tert</i>-butyl-25,26,27,28-tetrakis(4-methylsulfanylbenzyloxy)-2,8,14,20-tetrathiacalix[4]arene |
| Authors of publication | Gao, Qingsong; Xie, Dexun; An, Delie |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 7 |
| Pages of publication | o1009 - o1010 |
| a | 15.1863 ± 0.001 Å |
| b | 15.5795 ± 0.0011 Å |
| c | 16.9774 ± 0.0012 Å |
| α | 75.473 ± 0.002° |
| β | 85.686 ± 0.002° |
| γ | 84.762 ± 0.002° |
| Cell volume | 3866.4 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0917 |
| Residual factor for significantly intense reflections | 0.0594 |
| Weighted residual factors for significantly intense reflections | 0.1568 |
| Weighted residual factors for all reflections included in the refinement | 0.1718 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.961 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2238262.cif 2238262.hkl |
| 181304 | 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. |
2238262.cif 2238262.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. |
2238262.cif 2238262.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. |
2238262.cif 2238262.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2238262.cif 2238262.hkl |
| 87523 | 2013-08-27 | cif/ Adding structures of 2238262 via cif-deposit CGI script. |
2238262.cif |
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