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Information card for entry 2238523
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| Coordinates | 2238523.cif |
|---|---|
| Structure factors | 2238523.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Biphenyl-2,4,4',6-tetracarboxylic acid monohydrate |
|---|---|
| Formula | C16 H12 O9 |
| Calculated formula | C16 H12 O9 |
| SMILES | OC(=O)c1ccc(cc1)c1c(cc(cc1C(=O)O)C(=O)O)C(=O)O.O |
| Title of publication | Biphenyl-2,4,4',6-tetracarboxylic acid monohydrate |
| Authors of publication | Wang, Ye-Nan; Zhao, Jun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 9 |
| Pages of publication | o1373 |
| a | 5.638 ± 0.004 Å |
| b | 16.16 ± 0.011 Å |
| c | 16.798 ± 0.012 Å |
| α | 90° |
| β | 92.524 ± 0.012° |
| γ | 90° |
| Cell volume | 1529 ± 1.9 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0581 |
| Residual factor for significantly intense reflections | 0.0524 |
| Weighted residual factors for significantly intense reflections | 0.1441 |
| Weighted residual factors for all reflections included in the refinement | 0.1522 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| 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. |
2238523.cif 2238523.hkl |
| 181307 | 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 2/23/85. |
2238523.cif 2238523.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2238523.cif 2238523.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238523.cif 2238523.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238523.cif 2238523.hkl |
| 88662 | 2013-10-02 | cif/ Adding structures of 2238523 via cif-deposit CGI script. |
2238523.cif |
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