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Information card for entry 7112794
Preview
| Coordinates | 7112794.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H18 F3 N3 O3 |
|---|---|
| Calculated formula | C27 H18 F3 N3 O3 |
| SMILES | O=C(c1cc(cc(c1)C(=O)Nc1ccc(F)cc1)C(=O)Nc1ccc(F)cc1)Nc1ccc(F)cc1 |
| Title of publication | Assembling triple helical amide-to-amide hydrogen bonded columns of tris(4-halophenyl)benzene-1,3,5-tricarboxamides into porous materials via halogen...halogen interactions. |
| Authors of publication | Rajput, Lalit; Chernyshev, Vladimir V.; Biradha, Kumar |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2010 |
| Journal volume | 46 |
| Journal issue | 35 |
| Pages of publication | 6530 - 6532 |
| a | 7.1319 ± 0.0003 Å |
| b | 25.1912 ± 0.0012 Å |
| c | 25.679 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4613.5 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.1268 |
| Residual factor for significantly intense reflections | 0.0534 |
| Weighted residual factors for significantly intense reflections | 0.1306 |
| Weighted residual factors for all reflections included in the refinement | 0.16 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.862 |
| 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. |
7112794.cif |
| 180241 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/27. |
7112794.cif |
| 112091 | 2014-04-29 | cif/ Adding structures of 7112791, 7112792, 7112793, 7112794 via cif-deposit CGI script. |
7112794.cif |
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Users of the data should acknowledge the original authors of the
structural data.