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Information card for entry 1559334
Preview
| Coordinates | 1559334.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C78 H63 B F24 N2 |
|---|---|
| Calculated formula | C78 H63 B F24 N2 |
| Title of publication | Bond Dissociation Energies in the Gas Phase for Large Molecular Ions by Threshold Collision-Induced Dissociation Experiments: a Benchmarking Study. |
| Authors of publication | Bot, Marek; Gorbachev, Vladimir M.; Tsybizova, Alexandra; Chen, Peter |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2020 |
| a | 19.8956 ± 0.0001 Å |
| b | 18.1458 ± 0.0002 Å |
| c | 19.4211 ± 0.0001 Å |
| α | 90° |
| β | 91.388 ± 0.001° |
| γ | 90° |
| Cell volume | 7009.38 ± 0.09 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0397 |
| Residual factor for significantly intense reflections | 0.0366 |
| Weighted residual factors for significantly intense reflections | 0.0987 |
| Weighted residual factors for all reflections included in the refinement | 0.101 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| 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. |
1559334.cif |
| 258318 | 2020-10-13 | cif/ Adding structures of 1559334 via cif-deposit CGI script. |
1559334.cif |
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Users of the data should acknowledge the original authors of the
structural data.