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Information card for entry 1554749
Preview
| Coordinates | 1554749.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C152 H120 B4 F16 N8 Pd2 |
|---|---|
| Calculated formula | C152 H120 B4 F16 N8 Pd2 |
| SMILES | [B](F)(F)(F)[F-].[B](F)(F)(F)[F-].c1ccc2c[n]1[Pd]13[n]4cc(c5ccc(cc5)c5c6CCc7c(c8ccc(c9ccc[n](c9)[Pd]([n]9cccc(c9)c9ccc(c%10c%11CCc%12c(c%13ccc2cc%13)cc(cc%12)CCc(cc%11)c%10)cc9)([n]2cccc(c2)c2ccc(c9c%10CCc%11c(c%12ccc(c%13ccc[n]3c%13)cc%12)cc(cc%11)CCc(cc%10)c9)cc2)[n]2cccc(c2)c2ccc(cc2)c2cc3ccc2CCc2ccc(cc2c2ccc(c9ccc[n]1c9)cc2)CC3)cc8)cc(cc7)CCc(cc6)c5)ccc4.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-] |
| Title of publication | Chiral self-sorting behaviour of [2.2]paracyclophane-based bis(pyridine) ligands |
| Authors of publication | Anhäuser, J.; Puttreddy, R.; Lorenz, Y.; Schneider, A.; Engeser, M.; Rissanen, K.; Lützen, A. |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 8 |
| Pages of publication | 1226 |
| a | 32.9899 ± 0.0005 Å |
| b | 32.9899 ± 0.0005 Å |
| c | 14.3593 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 15627.7 ± 0.5 Å3 |
| Cell temperature | 120.01 ± 0.1 K |
| Ambient diffraction temperature | 120.01 ± 0.1 K |
| Number of distinct elements | 6 |
| Space group number | 94 |
| Hermann-Mauguin space group symbol | P 42 21 2 |
| Hall space group symbol | P 4n 2n |
| Residual factor for all reflections | 0.0997 |
| Residual factor for significantly intense reflections | 0.0861 |
| Weighted residual factors for significantly intense reflections | 0.2445 |
| Weighted residual factors for all reflections included in the refinement | 0.2598 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1554749.cif |
| 238098 | 2019-11-24 | cif/ Adding structures of 1554748, 1554749, 1554750 via cif-deposit CGI script. |
1554749.cif |
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Users of the data should acknowledge the original authors of the
structural data.