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Information card for entry 7206437
Preview
| Coordinates | 7206437.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H15 N2.5 O0.5 |
|---|---|
| Calculated formula | C14 H12 N2 O3 |
| SMILES | O=C1/C(C=C(C=C1)N(=O)=O)=C\NCc1ccccc1 |
| Title of publication | Unprecedented ππ interaction between an aromatic ring and a pseudo-aromatic ring formed through intramolecular H-bonding in a bidentate Schiff base ligand: crystal structure and DFT calculations. |
| Authors of publication | Dutta, Arpan; Jana, Atish Dipankar; Gangopadhyay, Sumana; Das, Kalyan Kumar; Marek, Jaromir; Marek, Radek; Brus, Jiri; Ali, Mahammad |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 35 |
| Pages of publication | 15845 - 15853 |
| a | 6.3306 ± 0.0002 Å |
| b | 20.0666 ± 0.0007 Å |
| c | 9.8174 ± 0.0002 Å |
| α | 90° |
| β | 106.713 ± 0.004° |
| γ | 90° |
| Cell volume | 1194.46 ± 0.07 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0413 |
| Residual factor for significantly intense reflections | 0.0329 |
| Weighted residual factors for significantly intense reflections | 0.0936 |
| Weighted residual factors for all reflections included in the refinement | 0.1184 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176453 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7206437.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7206437.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7206437.cif |
| 27370 | 2011-10-03 | ../uploads/cif-deposit/cod/cif Adding structures of 7206437, 7206438 via cif-deposit CGI script. |
7206437.cif |
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Users of the data should acknowledge the original authors of the
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