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Information card for entry 2236852
Preview
| Coordinates | 2236852.cif |
|---|---|
| Structure factors | 2236852.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1,2-Bis{4-[1-(anthracen-9-ylmethyl)-1<i>H</i>-1,2,3-triazol-4-yl]phenyl}- 1,2-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethane |
|---|---|
| Formula | C58 H44 N6 S8 |
| Calculated formula | C58 H44 N6 S8 |
| SMILES | CSC1=C(SC)SC(=C(C(=C2SC(=C(S2)SC)SC)c2ccc(cc2)c2nnn(c2)Cc2c3ccccc3cc3c2cccc3)c2ccc(cc2)c2nnn(c2)Cc2c3ccccc3cc3c2cccc3)S1 |
| Title of publication | 1,2-Bis{4-[1-(anthracen-9-ylmethyl)-1<i>H</i>-1,2,3-triazol-4-yl]phenyl}-1,2-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethane |
| Authors of publication | Mulla, Karimulla; Zhao, Yuming; Dawe, Louise N. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | o3298 - o3299 |
| a | 15.906 ± 0.004 Å |
| b | 14.737 ± 0.003 Å |
| c | 21.57 ± 0.005 Å |
| α | 90° |
| β | 98.846 ± 0.007° |
| γ | 90° |
| Cell volume | 4996 ± 2 Å3 |
| Cell temperature | 168 ± 2 K |
| Ambient diffraction temperature | 168 ± 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 | 0.0729 |
| Residual factor for significantly intense reflections | 0.0576 |
| Weighted residual factors for significantly intense reflections | 0.1476 |
| Weighted residual factors for all reflections included in the refinement | 0.1597 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71075 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. |
2236852.cif 2236852.hkl |
| 181290 | 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 2/23/68. |
2236852.cif 2236852.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. |
2236852.cif 2236852.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236852.cif 2236852.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. | 2236852.cif 2236852.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236852.cif 2236852.hkl |
| 71107 | 2013-01-18 | cif/ Adding structures of 2236852 via cif-deposit CGI script. |
2236852.cif |
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