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Information card for entry 4119197
Preview
| Coordinates | 4119197.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34 H34 N6 O6 Pd |
|---|---|
| Calculated formula | C34 H34 N6 O6 Pd |
| SMILES | c1(cc(cc(c1c1ccc2c3c4c(cc2)ccc(c2c(C)cc(cc2C)C)[n]4[Pd]([n]13)(ON(=O)=O)ON(=O)=O)C)C)C.N#CC.N#CC |
| Title of publication | Noncovalent Tailoring of the Binding Pocket of Self-Assembled Cages by Remote Bulky Ancillary Groups |
| Authors of publication | Yu Fang; Takashi Murase; Sota Sato; Makoto Fujita |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2013 |
| Journal volume | 135 |
| Pages of publication | 613 - 615 |
| a | 11.5814 ± 0.0011 Å |
| b | 11.7027 ± 0.0011 Å |
| c | 14.1322 ± 0.0014 Å |
| α | 71.241 ± 0.001° |
| β | 89.359 ± 0.001° |
| γ | 68.989 ± 0.001° |
| Cell volume | 1681.3 ± 0.3 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0357 |
| Residual factor for significantly intense reflections | 0.0341 |
| Weighted residual factors for significantly intense reflections | 0.09 |
| Weighted residual factors for all reflections included in the refinement | 0.0919 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4119197.cif |
| 178962 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/91. |
4119197.cif |
| 103267 | 2014-02-27 | cif/ Adding structures of 4119197 via cif-deposit CGI script. |
4119197.cif |
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Users of the data should acknowledge the original authors of the
structural data.