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Information card for entry 1564942
Preview
| Coordinates | 1564942.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C20 H14 O2 |
|---|---|
| Calculated formula | C20 H14 O2 |
| SMILES | c1(c2ccc3cccc4c3c2c(c(c1)C(=O)C)cc4)C(=O)C |
| Title of publication | Maximizing completeness in single-crystal high-pressure diffraction experiments: phase transitions in 2{^i̧rc}AP |
| Authors of publication | Tchoń, D.; Makal, A. |
| Journal of publication | IUCrJ |
| Year of publication | 2021 |
| Journal volume | 8 |
| Journal issue | 6 |
| a | 7.21024 ± 0.00018 Å |
| b | 16.4876 ± 0.0005 Å |
| c | 11.2792 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1340.87 ± 0.06 Å3 |
| Cell temperature | 100 ± 0.11 K |
| Ambient diffraction temperature | 100 ± 0.11 K |
| Number of distinct elements | 3 |
| Space group number | 62 |
| Hermann-Mauguin space group symbol | P n m a |
| Hall space group symbol | -P 2ac 2n |
| Residual factor for all reflections | 0.0759 |
| Residual factor for significantly intense reflections | 0.0374 |
| Weighted residual factors for significantly intense reflections | 0.0554 |
| Weighted residual factors for all reflections included in the refinement | 0.0616 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9394 |
| 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 |
|---|---|---|---|
| 269978 (current) | 2021-10-16 | cif/ Adding structures of 1564942, 1564943, 1564944, 1564945, 1564946, 1564947, 1564948, 1564949 via cif-deposit CGI script. |
1564942.cif |
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Users of the data should acknowledge the original authors of the
structural data.