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Information card for entry 2108953
Preview
| Coordinates | 2108953.cif |
|---|---|
| Structure factors | 2108953.hkl |
| Original paper (by DOI) | HTML |
| Formula | C15 H12 |
|---|---|
| Calculated formula | C15 H12 |
| SMILES | c12ccccc1cc1c(cccc1)c2C |
| Title of publication | The role of free space in photochemical reactions in crystals at high pressure – the case of 9-methylanthracene |
| Authors of publication | Bakowicz, Julia; Turowska-Tyrk, Ilona |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 2 |
| a | 8.7518 ± 0.001 Å |
| b | 14.129 ± 0.0014 Å |
| c | 7.9658 ± 0.0009 Å |
| α | 90° |
| β | 96.24 ± 0.03° |
| γ | 90° |
| Cell volume | 979.17 ± 0.19 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Cell measurement pressure | 400000 kPa |
| Ambient diffracton pressure | 400000 kPa |
| Number of distinct elements | 2 |
| 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 | 0.1297 |
| Residual factor for significantly intense reflections | 0.0637 |
| Weighted residual factors for significantly intense reflections | 0.157 |
| Weighted residual factors for all reflections included in the refinement | 0.1806 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 273774 (current) | 2022-03-18 | cif/ hkl/ Adding structures of 2108946, 2108947, 2108948, 2108949, 2108950, 2108951, 2108952, 2108953, 2108954, 2108955 via cif-deposit CGI script. |
2108953.cif 2108953.hkl |
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Users of the data should acknowledge the original authors of the
structural data.