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Information card for entry 2108397
Preview
| Coordinates | 2108397.cif |
|---|---|
| Structure factors | 2108397.hkl |
| Original paper (by DOI) | HTML |
| Formula | C17 H10 O |
|---|---|
| Calculated formula | C17 H10 O |
| SMILES | O=Cc1c2c3c(cc1)ccc1cccc(cc2)c31 |
| Title of publication | Structure and piezochromism of pyrene-1-carbaldehyde at high pressure |
| Authors of publication | Tchoń, Daniel; Makal, Anna |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 3 |
| a | 6.6139 ± 0.0017 Å |
| b | 8.1151 ± 0.0016 Å |
| c | 10.272 ± 0.002 Å |
| α | 109.439 ± 0.019° |
| β | 99.563 ± 0.019° |
| γ | 100.637 ± 0.019° |
| Cell volume | 495.3 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1498 |
| Residual factor for significantly intense reflections | 0.0799 |
| Weighted residual factors for significantly intense reflections | 0.2021 |
| Weighted residual factors for all reflections included in the refinement | 0.2387 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.4859 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 215299 (current) | 2019-05-18 | cif/ hkl/ Adding structures of 2108394, 2108395, 2108396, 2108397, 2108398, 2108399 via cif-deposit CGI script. |
2108397.cif 2108397.hkl |
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Users of the data should acknowledge the original authors of the
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