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Information card for entry 1558455
Preview
| Coordinates | 1558455.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C41.5 H27 B2 Cl3 F8 I2 N4 |
|---|---|
| Calculated formula | C41.5004 H27 B2 Cl3 F8 I1.9998 N4 |
| Title of publication | Symmetry of Three-Center, Four-Electron Bonds |
| Authors of publication | Reiersolmoen, Ann Chrisitn; Battaglia, Stefano; Øien-Ødegaard, Sigurd; Gupta, Arvind Kumar Kumar; Fiksdahl, Anne; Lindh, Roland; Erdelyi, Mate |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| a | 7.0108 ± 0.0004 Å |
| b | 14.2732 ± 0.0008 Å |
| c | 21.1647 ± 0.0012 Å |
| α | 86.903 ± 0.001° |
| β | 87.804 ± 0.001° |
| γ | 77.898 ± 0.001° |
| Cell volume | 2067 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 99.97 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.056 |
| Residual factor for significantly intense reflections | 0.0451 |
| Weighted residual factors for significantly intense reflections | 0.1165 |
| Weighted residual factors for all reflections included in the refinement | 0.1235 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 253586 (current) | 2020-07-01 | cif/ Adding structures of 1558451, 1558452, 1558453, 1558454, 1558455 via cif-deposit CGI script. |
1558455.cif |
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Users of the data should acknowledge the original authors of the
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