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Information card for entry 7228451
Preview
| Coordinates | 7228451.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 2,7-dimethyl-1,3,6,8-Tetraazapyrene |
|---|---|
| Formula | C14 H10 N4 |
| Calculated formula | C14 H10 N4 |
| SMILES | c12ccc3nc(nc4ccc(nc(n1)C)c2c34)C |
| Title of publication | Dual role of polyphosphoric acid-activated nitroalkanes in oxidative peri-annulations: efficient synthesis of 1,3,6,8-tetraazapyrenes |
| Authors of publication | Aksenov, Alexander V.; Ovcharov, Dmitrii S.; Aksenov, Nicolai A.; Aksenov, Dmitrii A.; Nadein, Oleg N.; Rubin, Michael |
| Journal of publication | RSC Adv. |
| Year of publication | 2017 |
| Journal volume | 7 |
| Journal issue | 48 |
| Pages of publication | 29927 |
| a | 3.8706 ± 0.0002 Å |
| b | 7.4727 ± 0.0004 Å |
| c | 18.936 ± 0.0012 Å |
| α | 90° |
| β | 90.335 ± 0.006° |
| γ | 90° |
| Cell volume | 547.69 ± 0.05 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0518 |
| Residual factor for significantly intense reflections | 0.0455 |
| Weighted residual factors for significantly intense reflections | 0.1312 |
| Weighted residual factors for all reflections included in the refinement | 0.1457 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.139 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 197680 (current) | 2017-06-09 | cif/ Adding structures of 7228451 via cif-deposit CGI script. |
7228451.cif |
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Users of the data should acknowledge the original authors of the
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