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Information card for entry 7131024
Preview
| Coordinates | 7131024.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H14 O2 |
|---|---|
| Calculated formula | C22 H14 O2 |
| SMILES | O1[C@@]2(c3ccccc3[C@H]1C=C2)C#C[C@]12O[C@H](c3c1cccc3)C=C2 |
| Title of publication | Transformation of π-conjugated macrocycles: from furanophanes to napthalenophanes. |
| Authors of publication | Rajagopal, Shinaj K.; Dishi, Or; Bogoslavsky, Benny; Gidron, Ori |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2022 |
| a | 11.482 ± 0.0003 Å |
| b | 17.1596 ± 0.0004 Å |
| c | 16.1811 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3188.11 ± 0.13 Å3 |
| Cell temperature | 296.34 ± 0.1 K |
| Ambient diffraction temperature | 296.34 ± 0.1 K |
| Number of distinct elements | 3 |
| Space group number | 56 |
| Hermann-Mauguin space group symbol | P c c n |
| Hall space group symbol | -P 2ab 2ac |
| Residual factor for all reflections | 0.0546 |
| Residual factor for significantly intense reflections | 0.0425 |
| Weighted residual factors for significantly intense reflections | 0.1213 |
| Weighted residual factors for all reflections included in the refinement | 0.1292 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 279473 (current) | 2022-11-23 | cif/ Adding structures of 7131023, 7131024, 7131025 via cif-deposit CGI script. |
7131024.cif |
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Users of the data should acknowledge the original authors of the
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