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Information card for entry 7117459
Preview
| Coordinates | 7117459.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1,3,5-tris(4-carboxyphenyl)benzene |
|---|---|
| Formula | C27 H18 O6 |
| Calculated formula | C27 H18 O6 |
| SMILES | c1(cc(cc(c1)c1ccc(cc1)C(=O)O)c1ccc(cc1)C(=O)O)c1ccc(cc1)C(=O)O |
| Title of publication | High surface area and Z' in a thermally stable 8-fold polycatenated hydrogen-bonded framework. |
| Authors of publication | Zentner, Cassandra A.; Lai, Holden W. H.; Greenfield, Joshua T.; Wiscons, Ren A.; Zeller, Matthias; Campana, Charles F.; Talu, Orhan; FitzGerald, Stephen A.; Rowsell, Jesse L. C. |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2015 |
| Journal volume | 51 |
| Journal issue | 58 |
| Pages of publication | 11642 - 11645 |
| a | 31.419 ± 0.006 Å |
| b | 30.116 ± 0.006 Å |
| c | 45.32 ± 0.009 Å |
| α | 90° |
| β | 90.412 ± 0.002° |
| γ | 90° |
| Cell volume | 42881 ± 15 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | I 1 2 1 |
| Hall space group symbol | I 2y |
| Residual factor for all reflections | 0.1331 |
| Residual factor for significantly intense reflections | 0.0533 |
| Weighted residual factors for significantly intense reflections | 0.1112 |
| Weighted residual factors for all reflections included in the refinement | 0.1381 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.901 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7117459.cif |
| 141484 | 2015-07-09 | cif/ Adding structures of 7117458, 7117459 via cif-deposit CGI script. |
7117459.cif |
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Users of the data should acknowledge the original authors of the
structural data.