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Information card for entry 7108776
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| Coordinates | 7108776.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 2,7-bis(bromomethyl)phenanthrene |
|---|---|
| Formula | C16 H12 Br2 |
| Calculated formula | C16 H12 Br2 |
| SMILES | BrCc1ccc2c3c(cc(cc3)CBr)ccc2c1 |
| Title of publication | An infinite catenane self-assembled by pi^...^pi interactions |
| Authors of publication | Leigh Loots; Leonard J. Barbour |
| Journal of publication | Chem.Commun. |
| Year of publication | 2013 |
| Journal volume | 49 |
| Pages of publication | 671 |
| a | 14.073 ± 0.003 Å |
| b | 8.4828 ± 0.0015 Å |
| c | 11.281 ± 0.002 Å |
| α | 90° |
| β | 101.917 ± 0.002° |
| γ | 90° |
| Cell volume | 1317.7 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0509 |
| Residual factor for significantly intense reflections | 0.0347 |
| Weighted residual factors for significantly intense reflections | 0.0859 |
| Weighted residual factors for all reflections included in the refinement | 0.0932 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
Version history
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