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Information card for entry 1558887
Preview
| Coordinates | 1558887.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C30 H39 Al N4 O |
|---|---|
| Calculated formula | C30 H39 Al N4 O |
| SMILES | [Al]123(OCC)[N]4=C5C=CC4C(c4n3c(C(C3=[N]2C(C(c2n1c(C5(C)C)cc2)(C)C)=CC3)(C)C)cc4)(C)C |
| Title of publication | Reversible OH-Bond Activation and Amphoterism by Metal-Ligand Cooperativity of the Calix[4]pyrrolato Aluminate |
| Authors of publication | Sigmund, Lukas M.; Greb, Lutz |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| a | 9.776 ± 0.0009 Å |
| b | 25.127 ± 0.002 Å |
| c | 11.0644 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2717.9 ± 0.4 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0471 |
| Residual factor for significantly intense reflections | 0.0364 |
| Weighted residual factors for significantly intense reflections | 0.0792 |
| Weighted residual factors for all reflections included in the refinement | 0.0852 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 255503 (current) | 2020-08-21 | cif/ Adding structures of 1558886, 1558887 via cif-deposit CGI script. |
1558887.cif |
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