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Information card for entry 1571597
Preview
| Coordinates | 1571597.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C20 H14 O2 |
|---|---|
| Calculated formula | C20 H14 O2 |
| SMILES | c12c3c(cc(c2ccc2c1c(cc3)ccc2)C(=O)C)C(=O)C |
| Title of publication | Evolution of structure and spectroscopic properties of a new 1,3-diacetylpyrene polymorph with temperature and pressure. |
| Authors of publication | Zwolenik, A.; Tchoń, D; Makal, A. |
| Journal of publication | IUCrJ |
| Year of publication | 2024 |
| Journal volume | 11 |
| Journal issue | 4 |
| a | 7.1511 ± 0.00013 Å |
| b | 10.90793 ± 0.00019 Å |
| c | 17.7744 ± 0.0003 Å |
| α | 90° |
| β | 102.494 ± 0.0019° |
| γ | 90° |
| Cell volume | 1353.63 ± 0.04 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 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 | 0.0449 |
| Residual factor for significantly intense reflections | 0.0254 |
| Weighted residual factors for significantly intense reflections | 0.0391 |
| Weighted residual factors for all reflections included in the refinement | 0.0421 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0435 |
| 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 |
|---|---|---|---|
| 291821 (current) | 2024-05-11 | cif/ Adding structures of 1571597, 1571598, 1571599, 1571600, 1571601, 1571602, 1571603 via cif-deposit CGI script. |
1571597.cif |
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Users of the data should acknowledge the original authors of the
structural data.