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Information card for entry 1571599
Preview
| Coordinates | 1571599.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H14 O2 |
|---|---|
| Calculated formula | C20 H14 O2 |
| SMILES | O=C(c1c2ccc3cccc4ccc(c(c1)C(=O)C)c2c34)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 | 7.235 ± 0.0003 Å |
| b | 11.2573 ± 0.0004 Å |
| c | 17.7365 ± 0.0005 Å |
| α | 90° |
| β | 103.701 ± 0.003° |
| γ | 90° |
| Cell volume | 1403.47 ± 0.09 Å3 |
| Cell temperature | 287 ± 11 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0572 |
| Residual factor for significantly intense reflections | 0.042 |
| Weighted residual factors for significantly intense reflections | 0.0947 |
| Weighted residual factors for all reflections included in the refinement | 0.1037 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.8879 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
1571599.cif |
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Users of the data should acknowledge the original authors of the
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