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Information card for entry 1516391
Preview
| Coordinates | 1516391.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C39 H39 N5 O6 |
|---|---|
| Calculated formula | C39 H39 N5 O6 |
| SMILES | N(c1ccc(cc1)C(=O)Nc1nc(ccc1)C)(c1ccc(cc1)C(=O)Nc1nc(ccc1)C)c1ccc(cc1)C.O=C(O)CCCCC(=O)O |
| Title of publication | Triphenylamine-based receptors in selective recognition of dicarboxylic acids. |
| Authors of publication | Ghosh, Kumaresh; Masanta, Goutam; Fröhlich, Roland; Petsalakis, Ioannis D.; Theodorakopoulos, Giannoula |
| Journal of publication | The journal of physical chemistry. B |
| Year of publication | 2009 |
| Journal volume | 113 |
| Journal issue | 22 |
| Pages of publication | 7800 - 7809 |
| a | 10.441 ± 0.001 Å |
| b | 42.197 ± 0.001 Å |
| c | 8.299 ± 0.001 Å |
| α | 90° |
| β | 111.46 ± 0.01° |
| γ | 90° |
| Cell volume | 3402.9 ± 0.6 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1123 |
| Residual factor for significantly intense reflections | 0.0881 |
| Weighted residual factors for significantly intense reflections | 0.2317 |
| Weighted residual factors for all reflections included in the refinement | 0.2487 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.098 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1516391.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1516391.cif |
| 131580 | 2015-02-08 | cif/ (antanas@koala.ibt.lt) Replacing typo ".." values with ".". |
1516391.cif |
| 114830 | 2014-05-29 | cif/ Adding structures of 1516391 via cif-deposit CGI script. |
1516391.cif |
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Users of the data should acknowledge the original authors of the
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