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Information card for entry 7206438
Preview
| Coordinates | 7206438.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H11 N2 |
|---|---|
| Calculated formula | C15 H11 N2 |
| SMILES | [nH]1nc(cc1c1ccccc1)c1ccccc1 |
| 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 | 16.8348 ± 0.001 Å |
| b | 16.8841 ± 0.0007 Å |
| c | 17.4604 ± 0.001 Å |
| α | 90° |
| β | 109.748 ± 0.007° |
| γ | 90° |
| Cell volume | 4671.1 ± 0.5 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0531 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for significantly intense reflections | 0.0933 |
| Weighted residual factors for all reflections included in the refinement | 0.1023 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.948 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180395 (current) | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/64. |
7206438.cif |
| 125085 | 2014-10-08 | cif/7 Fixing Z values and formulae for several entries |
7206438.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7206438.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7206438.cif |
| 27370 | 2011-10-03 | ../uploads/cif-deposit/cod/cif Adding structures of 7206437, 7206438 via cif-deposit CGI script. |
7206438.cif |
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Users of the data should acknowledge the original authors of the
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