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Information card for entry 1566161
Preview
| Coordinates | 1566161.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C38 H24 N6 O4 |
|---|---|
| Calculated formula | C38 H24 N6 O4 |
| SMILES | CC12CCC(C)(c3cc4C(=O)N(C(=O)c4cc13)c1cnc3ncccc3c1)c1c2cc2C(=O)N(C(=O)c2c1)c1cnc2ncccc2c1 |
| Title of publication | Cooperativity of steric bulk and H-bonding in coordination sphere engineering: heteroleptic PdII cages and bowls by design |
| Authors of publication | Chen, Bin; Holstein, Julian J.; Platzek, André; Schneider, Laura; Wu, Kai; Clever, Guido H. |
| Journal of publication | Chemical Science |
| Year of publication | 2022 |
| a | 14.0425 ± 0.0005 Å |
| b | 11.2236 ± 0.0004 Å |
| c | 19.5237 ± 0.0007 Å |
| α | 90° |
| β | 103.069 ± 0.002° |
| γ | 90° |
| Cell volume | 2997.38 ± 0.19 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.079 |
| Residual factor for significantly intense reflections | 0.0493 |
| Weighted residual factors for significantly intense reflections | 0.1237 |
| Weighted residual factors for all reflections included in the refinement | 0.1387 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 272259 (current) | 2022-01-27 | cif/ Adding structures of 1566161, 1566162, 1566163 via cif-deposit CGI script. |
1566161.cif |
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Users of the data should acknowledge the original authors of the
structural data.