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Information card for entry 1543887
Preview
| Coordinates | 1543887.cif |
|---|---|
| Structure factors | 1543887.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1,1'-Biphenyl-2,2',5,5'-tetracarboxylic acid |
|---|---|
| Formula | C16 H10 O8 |
| Calculated formula | C16 H10 O8 |
| SMILES | OC(=O)c1cc(c2c(ccc(c2)C(=O)O)C(=O)O)c(cc1)C(=O)O |
| Title of publication | 1,1'-Biphenyl-2,2',5,5'-tetracarboxylic acid |
| Authors of publication | Li, Yan-Hong; Lu, Li-Ping |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 8 |
| Pages of publication | x161274 |
| a | 17.5105 ± 0.0015 Å |
| b | 7.7068 ± 0.0007 Å |
| c | 10.6885 ± 0.0013 Å |
| α | 90° |
| β | 107.553 ± 0.001° |
| γ | 90° |
| Cell volume | 1375.3 ± 0.2 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.047 |
| Residual factor for significantly intense reflections | 0.0353 |
| Weighted residual factors for significantly intense reflections | 0.09 |
| Weighted residual factors for all reflections included in the refinement | 0.0986 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1543887.cif 1543887.hkl |
| 185791 | 2016-08-13 | cif/ hkl/ Adding structures of 1543887 via cif-deposit CGI script. |
1543887.cif 1543887.hkl |
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Users of the data should acknowledge the original authors of the
structural data.