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Information card for entry 1573197
Preview
| Coordinates | 1573197.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H12 |
|---|---|
| Calculated formula | C20 H12 |
| Title of publication | Structural transformations and stability of benzo[a]pyrene under high pressure. |
| Authors of publication | Zhou, Wenju; Aslandukov, Andrey; Minchenkova, Anastasiia; Hanfland, Michael; Dubrovinsky, Leonid; Dubrovinskaia, Natalia |
| Journal of publication | IUCrJ |
| Year of publication | 2025 |
| Journal volume | 12 |
| Journal issue | 1 |
| a | 3.3501 ± 0.0001 Å |
| b | 12.453 ± 0.002 Å |
| c | 21.244 ± 0.005 Å |
| α | 91.709 ± 0.018° |
| β | 90.417 ± 0.008° |
| γ | 95.599 ± 0.007° |
| Cell volume | 881.6 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 2 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0806 |
| Residual factor for significantly intense reflections | 0.0574 |
| Weighted residual factors for significantly intense reflections | 0.1517 |
| Weighted residual factors for all reflections included in the refinement | 0.1677 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.972 |
| Diffraction radiation wavelength | 0.41 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 296004 (current) | 2024-11-20 | cif/ Adding structures of 1573192, 1573193, 1573194, 1573195, 1573196, 1573197, 1573198, 1573199, 1573200 via cif-deposit CGI script. |
1573197.cif |
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Users of the data should acknowledge the original authors of the
structural data.