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Information card for entry 2242326
Preview
| Coordinates | 2242326.cif |
|---|---|
| Structure factors | 2242326.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2,3,8,9,14,15-Hexamethyl-5,6,11,12,17,18-hexaazatrinaphthylene |
|---|---|
| Formula | C30 H24 N6 |
| Calculated formula | C30 H24 N6 |
| SMILES | n1c2c3nc4cc(c(cc4nc3c3nc4c(nc3c2nc2c1cc(C)c(c2)C)cc(c(c4)C)C)C)C |
| Title of publication | Crystal structures of 2,3,8,9,14,15-hexamethyl-5,6,11,12,17,18-hexaazatrinaphthylene and 2,3,8,9,14,15-hexaphenyl-5,6,11,12,17,18-hexazatrinaphthylene dichloromethane disolvate |
| Authors of publication | Fangmann, Pia; Schmidtmann, Marc; Beckhaus, Rüdiger |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 2 |
| Pages of publication | 167 - 171 |
| a | 11.6178 ± 0.0008 Å |
| b | 15.7762 ± 0.0008 Å |
| c | 12.8621 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2357.4 ± 0.2 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.067 |
| Residual factor for significantly intense reflections | 0.0315 |
| Weighted residual factors for significantly intense reflections | 0.0739 |
| Weighted residual factors for all reflections included in the refinement | 0.0801 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.746 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242326.cif 2242326.hkl |
| 205327 | 2018-01-17 | cif/ hkl/ Adding structures of 2242326, 2242327 via cif-deposit CGI script. |
2242326.cif 2242326.hkl |
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Users of the data should acknowledge the original authors of the
structural data.