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Information card for entry 1573204
Preview
| Coordinates | 1573204.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H14 O2 |
|---|---|
| Calculated formula | C20 H14 O2 |
| Title of publication | Tracking anharmonic oscillations in the structure of β-1,3-diacetylpyrene. |
| Authors of publication | Zwolenik, A.; Makal, A. |
| Journal of publication | IUCrJ |
| Year of publication | 2025 |
| Journal volume | 12 |
| Journal issue | 1 |
| a | 7.2211 ± 0.0002 Å |
| b | 11.0779 ± 0.0003 Å |
| c | 17.7769 ± 0.0005 Å |
| α | 90° |
| β | 103.161 ± 0.003° |
| γ | 90° |
| Cell volume | 1384.7 ± 0.07 Å3 |
| Cell temperature | 250 ± 0.1 K |
| Ambient diffraction temperature | 250 ± 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 | 0.0319 |
| Residual factor for significantly intense reflections | 0.0245 |
| Weighted residual factors for significantly intense reflections | 0.0524 |
| Weighted residual factors for all reflections included in the refinement | 0.0552 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0489 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 296005 (current) | 2024-11-20 | cif/ Adding structures of 1573201, 1573202, 1573203, 1573204, 1573205, 1573206 via cif-deposit CGI script. |
1573204.cif |
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Users of the data should acknowledge the original authors of the
structural data.