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Information card for entry 4036356
Preview
| Coordinates | 4036356.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H24 N8 |
|---|---|
| Calculated formula | C26 H24 N8 |
| SMILES | n1c2N(c3nc(N(c4nc5n(c6nc(n(c1c(cc2)ccc5cc4)C)ccc6)C)C)ccc3)C |
| Title of publication | Selective Formylation of Azacalixpyridine Macrocycles and Their Transformation to Molecular Semicages. |
| Authors of publication | Ren, Wen-Sheng; Zhao, Liang; Wang, Mei-Xiang |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 18 |
| Pages of publication | 9272 - 9278 |
| a | 17.774 ± 0.005 Å |
| b | 11.314 ± 0.003 Å |
| c | 11.548 ± 0.003 Å |
| α | 90° |
| β | 106.667 ± 0.004° |
| γ | 90° |
| Cell volume | 2224.7 ± 1 Å3 |
| Cell temperature | 173.15 K |
| Ambient diffraction temperature | 173.15 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1103 |
| Residual factor for significantly intense reflections | 0.0854 |
| Weighted residual factors for significantly intense reflections | 0.2158 |
| Weighted residual factors for all reflections included in the refinement | 0.2293 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.385 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4036356.cif |
| 234597 | 2019-11-23 | cif/ Adding structures of 4036356 via cif-deposit CGI script. |
4036356.cif |
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Users of the data should acknowledge the original authors of the
structural data.