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Information card for entry 1559903
Preview
| Coordinates | 1559903.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | N2,N2',N2''-(benzene-1,3,5-triyl)tris[N2-(4,6-diamino-1,3,5-triazin-2-yl) -1,3,5-triazine-2,4,6-triamine] unknown solvate |
|---|---|
| Formula | C24 H27 N33 |
| Calculated formula | C24 H27 N33 |
| SMILES | N(c1cc(N(c2nc(nc(n2)N)N)c2nc(nc(n2)N)N)cc(N(c2nc(nc(n2)N)N)c2nc(nc(n2)N)N)c1)(c1nc(nc(n1)N)N)c1nc(nc(n1)N)N |
| Title of publication | Modular Construction of Porous Hydrogen-Bonded Molecular Materials from Melams |
| Authors of publication | Khadivjam, Tinasadat; Che-Quang, Huy; Maris, Thierry; Ajoyan, Zvart; Howarth, Ashlee J.; Wuest, James D. |
| Journal of publication | Chemistry-A European Journal |
| Year of publication | 2020 |
| Journal volume | 26 |
| Journal issue | 31 |
| Pages of publication | 7026 - 7040 |
| a | 29.648 ± 0.003 Å |
| b | 34.503 ± 0.003 Å |
| c | 17.411 ± 0.0015 Å |
| α | 90° |
| β | 107.839 ± 0.004° |
| γ | 90° |
| Cell volume | 16954 ± 3 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 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 | 0.1043 |
| Residual factor for significantly intense reflections | 0.0969 |
| Weighted residual factors for significantly intense reflections | 0.3721 |
| Weighted residual factors for all reflections included in the refinement | 0.3901 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1559903.cif |
| 260357 | 2021-01-02 | cif/ Adding structures of 1559903 via cif-deposit CGI script. |
1559903.cif |
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Users of the data should acknowledge the original authors of the
structural data.