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Information card for entry 1519072
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| Coordinates | 1519072.cif |
|---|
| Formula | C36 H18 N6 |
|---|---|
| Calculated formula | C36 N6 |
| SMILES | N#CC(=Cc1cc(cc(c1)C=C(C#N)C#N)C=C(C#N)C#N)C#N.c12ccccc1c1ccccc1c1ccccc21 |
| Title of publication | Crystal Structure of Three Compounds Related to Triphenylene and Tetracyanoquinodimethane |
| Authors of publication | Andresen, Thomas L.; Krebs, Frederik C.; Larsen, Mogens; Thorup, Niels |
| Journal of publication | Acta Chemica Scandinavica |
| Year of publication | 1999 |
| Journal volume | 53 |
| Pages of publication | 410 - 416 |
| a | 7.0549 ± 0.0014 Å |
| b | 11.026 ± 0.002 Å |
| c | 17.214 ± 0.003 Å |
| α | 96.59 ± 0.03° |
| β | 90.34 ± 0.03° |
| γ | 91.61 ± 0.03° |
| Cell volume | 1329.6 ± 0.4 Å3 |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for significantly intense reflections | 0.0532 |
| Weighted residual factors for significantly intense reflections | 0.1262 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 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. |
1519072.cif |
| 135344 | 2015-04-23 | cif/ Adding structures of 1519072 via cif-deposit CGI script. |
1519072.cif |
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Users of the data should acknowledge the original authors of the
structural data.