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Information card for entry 1547581
Preview
| Coordinates | 1547581.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C51 H42 Cl2 N4 Pd |
|---|---|
| Calculated formula | C51 H42 Cl2 N4 Pd |
| SMILES | [Pd]123n4c5c6[n]3c(=C(c3n2c(C(=C(c2[n]1c(=C(c4cc5)c1c(cc(cc1C)C)C)cc2)c1ccccc1)c1ccccc1)cc3)c1c(cc(cc1C)C)C)cc6.ClCCl |
| Title of publication | Synthesis and Properties of meso-Arylated Corrphycenes. |
| Authors of publication | Nozawa, Ryo; Shinokubo, Hiroshi |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 18 |
| Pages of publication | 4928 - 4931 |
| a | 13.308 ± 0.008 Å |
| b | 15.883 ± 0.01 Å |
| c | 19.472 ± 0.013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4116 ± 5 Å3 |
| Cell temperature | 109 K |
| Ambient diffraction temperature | 109 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0351 |
| Residual factor for significantly intense reflections | 0.0316 |
| Weighted residual factors for significantly intense reflections | 0.101 |
| Weighted residual factors for all reflections included in the refinement | 0.1052 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.913 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1547581.cif |
| 201732 | 2017-10-05 | cif/ Adding structures of 1547581 via cif-deposit CGI script. |
1547581.cif |
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Users of the data should acknowledge the original authors of the
structural data.