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Information card for entry 2241025
Preview
| Coordinates | 2241025.cif |
|---|---|
| Structure factors | 2241025.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | [1,1':3',1''-Terphenyl]-2',3,3''-tricarboxylic acid |
|---|---|
| Formula | C21 H14 O6 |
| Calculated formula | C21 H14 O6 |
| SMILES | O=C(O)c1c(cccc1c1cc(ccc1)C(=O)O)c1cc(ccc1)C(=O)O |
| Title of publication | Crystal structure of [1,1':3',1''-terphenyl]-2',3,3''-tricarboxylic acid |
| Authors of publication | Decato, Daniel A.; Berryman, Orion B. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 9 |
| Pages of publication | o667 - o668 |
| a | 23.1735 ± 0.0009 Å |
| b | 7.248 ± 0.0002 Å |
| c | 20.332 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3415 ± 0.2 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 3 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0427 |
| Residual factor for significantly intense reflections | 0.0366 |
| Weighted residual factors for significantly intense reflections | 0.0869 |
| Weighted residual factors for all reflections included in the refinement | 0.0911 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241025.cif 2241025.hkl |
| 181911 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/10. |
2241025.cif 2241025.hkl |
| 153587 | 2015-08-22 | cif/ hkl/ Adding structures of 2241025 via cif-deposit CGI script. |
2241025.cif 2241025.hkl |
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Users of the data should acknowledge the original authors of the
structural data.