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Information card for entry 7249111
Preview
| Coordinates | 7249111.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H14 O2 |
|---|---|
| Calculated formula | C20 H14 O2 |
| Title of publication | On the importance of low-frequency modes in predicting pressure-induced phase transitions |
| Authors of publication | Hoser, Anna A.; Zwolenik, Aleksandra; Makal, Anna Maria |
| Journal of publication | Physical Chemistry Chemical Physics |
| Year of publication | 2024 |
| a | 9.16 ± 0.04 Å |
| b | 7.308 ± 0.004 Å |
| c | 10.05 ± 0.04 Å |
| α | 90° |
| β | 100.1 ± 0.4° |
| γ | 90° |
| Cell volume | 662 ± 4 Å3 |
| Cell temperature | 290.7 ± 0.7 K |
| Ambient diffraction temperature | 291.15 K |
| Ambient diffracton pressure | 560000 kPa |
| Sample pressure history | Pressurized to 0.56 GPa. |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1404 |
| Residual factor for significantly intense reflections | 0.0544 |
| Weighted residual factors for significantly intense reflections | 0.1206 |
| Weighted residual factors for all reflections included in the refinement | 0.1705 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 293561 (current) | 2024-07-27 | cif/ Adding structures of 7249110, 7249111, 7249112, 7249113, 7249114, 7249115, 7249116, 7249117, 7249118 via cif-deposit CGI script. |
7249111.cif |
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Users of the data should acknowledge the original authors of the
structural data.