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Information card for entry 2242327
Preview
| Coordinates | 2242327.cif |
|---|---|
| Structure factors | 2242327.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2,3,8,9,14,15-Hexaphenyl-5,6,11,12,17,18-hexazatrinaphthylene dichloromethane disolvate |
|---|---|
| Formula | C62 H40 Cl4 N6 |
| Calculated formula | C62 H40 Cl4 N6 |
| SMILES | n1c2c(nc3c1cc(c(c3)c1ccccc1)c1ccccc1)c1nc3cc(c(cc3nc1c1nc3cc(c(cc3nc21)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.ClCCl.ClCCl |
| 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 | 9.2629 ± 0.0004 Å |
| b | 16.3829 ± 0.0006 Å |
| c | 18.4366 ± 0.0006 Å |
| α | 64.2659 ± 0.0013° |
| β | 78.2616 ± 0.0015° |
| γ | 88.353 ± 0.0017° |
| Cell volume | 2461.97 ± 0.16 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0511 |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for significantly intense reflections | 0.0983 |
| Weighted residual factors for all reflections included in the refinement | 0.1068 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| 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. |
2242327.cif 2242327.hkl |
| 205327 | 2018-01-17 | cif/ hkl/ Adding structures of 2242326, 2242327 via cif-deposit CGI script. |
2242327.cif 2242327.hkl |
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