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Information card for entry 2232695
Preview
| Coordinates | 2232695.cif |
|---|---|
| Structure factors | 2232695.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Common name | 5,8-Bis(3-hydroxy-3-methylbut-1-yn-1-yl)-2,11-dithia[3.3]paracyclophane |
|---|---|
| Chemical name | 2,2'-dimethyl-4,4'-(3,10-dithiatricyclo[10.2.2.2^5,8^]octadeca- 1(14),5,7,12,15,17-hexaen-6,17-diyl)dibut-3-yn-2-ol |
| Formula | C26 H28 O2 S2 |
| Calculated formula | C26 H28 O2 S2 |
| SMILES | c1(c2cc(c(c1)CSCc1ccc(CSC2)cc1)C#CC(C)(C)O)C#CC(C)(C)O |
| Title of publication | 5,8-Bis(3-hydroxy-3-methylbut-1-yn-1-yl)-2,11-dithia[3.3]paracyclophane |
| Authors of publication | Wu, Di; Huang, Jie |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | o3374 |
| a | 17.1059 ± 0.0005 Å |
| b | 11.8596 ± 0.0004 Å |
| c | 24.5073 ± 0.001 Å |
| α | 90° |
| β | 108.113 ± 0.002° |
| γ | 90° |
| Cell volume | 4725.4 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.118 |
| Residual factor for significantly intense reflections | 0.0658 |
| Weighted residual factors for significantly intense reflections | 0.1306 |
| Weighted residual factors for all reflections included in the refinement | 0.1489 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.917 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
2232695.cif 2232695.hkl |
| 201979 | 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. |
2232695.cif 2232695.hkl |
| 181248 | 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 2/23/26. |
2232695.cif 2232695.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. |
2232695.cif 2232695.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232695.cif 2232695.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. | 2232695.cif 2232695.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232695.cif 2232695.hkl |
| 31573 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232695 via cif-deposit CGI script. |
2232695.cif |
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Users of the data should acknowledge the original authors of the
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