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Information card for entry 8105578
Preview
| Coordinates | 8105578.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H10 O |
|---|---|
| Calculated formula | C17 H10 O |
| SMILES | O=Cc1c2cccc3ccc4cccc(c1)c4c23 |
| Title of publication | Crystal structure of pyrene-4-aldehyde, C17H10O |
| Authors of publication | Bao-Xi, Miao; Li-Fang, Zhang; Yun, Zhao |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2018 |
| Journal volume | 234 |
| Journal issue | 1 |
| Pages of publication | 173 - 175 |
| a | 9.3121 ± 0.0019 Å |
| b | 8.0958 ± 0.0016 Å |
| c | 14.944 ± 0.003 Å |
| α | 90° |
| β | 106.06 ± 0.03° |
| γ | 90° |
| Cell volume | 1082.6 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0593 |
| Residual factor for significantly intense reflections | 0.0488 |
| Weighted residual factors for significantly intense reflections | 0.1355 |
| Weighted residual factors for all reflections included in the refinement | 0.1418 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 276433 (current) | 2022-06-30 | cif/ Adding structures of 8105578 via cif-deposit CGI script. |
8105578.cif |
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Users of the data should acknowledge the original authors of the
structural data.