Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2234181
Preview
| Coordinates | 2234181.cif |
|---|---|
| Structure factors | 2234181.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1,1':4',1''-Terphenyl-2',5'-dicarboxylic acid dimethyl sulfoxide-<i>d</i>~6~ disolvate |
|---|---|
| Formula | C24 H14 D12 O6 S2 |
| Calculated formula | C24 H14 D12 O6 S2 |
| SMILES | c1c(c(c2ccccc2)cc(c1c1ccccc1)C(=O)O)C(=O)O.O=S(C([2H])([2H])[2H])C([2H])([2H])[2H].O=S(C([2H])([2H])[2H])C([2H])([2H])[2H] |
| Title of publication | 1,1':4',1''-Terphenyl-2',5'-dicarboxylic acid dimethyl sulfoxide-<i>d</i>~6~ disolvate |
| Authors of publication | Pop, Lucian C.; Preite, Marcelo; Manriquez, Juan Manuel; Vega, Andrés; Chavez, Ivonne |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 4 |
| Pages of publication | o1192 |
| a | 6.5184 ± 0.0009 Å |
| b | 8.8273 ± 0.0012 Å |
| c | 10.6017 ± 0.0014 Å |
| α | 97.076 ± 0.002° |
| β | 97.074 ± 0.002° |
| γ | 93.127 ± 0.002° |
| Cell volume | 599.26 ± 0.14 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.059 |
| Residual factor for significantly intense reflections | 0.0491 |
| Weighted residual factors for significantly intense reflections | 0.1357 |
| Weighted residual factors for all reflections included in the refinement | 0.1451 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| 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. |
2234181.cif 2234181.hkl |
| 181263 | 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 2/23/41. |
2234181.cif 2234181.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. |
2234181.cif 2234181.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234181.cif 2234181.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. | 2234181.cif 2234181.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234181.cif 2234181.hkl |
| 55444 | 2012-05-05 | cif/ Adding structures of 2234181 via cif-deposit CGI script. |
2234181.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.