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Information card for entry 1516392
Preview
| Coordinates | 1516392.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C38 H35 Br Cl3 N5 O6 |
|---|---|
| Calculated formula | C38 H35 Br Cl3 N5 O6 |
| SMILES | C(=O)(O)CCCC(=O)O.N(c1ccc(Br)cc1)(c1ccc(cc1)C(=O)Nc1nc(ccc1)C)c1ccc(cc1)C(=O)Nc1nc(ccc1)C.C(Cl)(Cl)Cl |
| 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 | 11.886 ± 0.001 Å |
| b | 19.507 ± 0.001 Å |
| c | 16.746 ± 0.001 Å |
| α | 90° |
| β | 103.22 ± 0.01° |
| γ | 90° |
| Cell volume | 3779.8 ± 0.5 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.08 |
| Residual factor for significantly intense reflections | 0.0721 |
| Weighted residual factors for significantly intense reflections | 0.2103 |
| Weighted residual factors for all reflections included in the refinement | 0.2203 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
1516392.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. |
1516392.cif |
| 114831 | 2014-05-29 | cif/ Adding structures of 1516392 via cif-deposit CGI script. |
1516392.cif |
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Users of the data should acknowledge the original authors of the
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