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Information card for entry 8104649
Preview
| Coordinates | 8104649.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H11 F |
|---|---|
| Calculated formula | C15 H11 F |
| SMILES | Fc1ccc(cc1)C#Cc1ccc(cc1)C |
| Title of publication | The crystal structure of 1-fluoro-4-(p-tolylethynyl)benzene, C15H11F |
| Authors of publication | Liu, Jin-Bao |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2021 |
| Journal volume | 236 |
| Journal issue | 5 |
| Pages of publication | 1001 - 1002 |
| a | 6.249 ± 0.0003 Å |
| b | 7.6343 ± 0.0004 Å |
| c | 24.2376 ± 0.0009 Å |
| α | 90° |
| β | 90.914 ± 0.004° |
| γ | 90° |
| Cell volume | 1156.15 ± 0.09 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0749 |
| Residual factor for significantly intense reflections | 0.0619 |
| Weighted residual factors for significantly intense reflections | 0.1654 |
| Weighted residual factors for all reflections included in the refinement | 0.1829 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 273477 (current) | 2022-03-07 | cif/ Adding structures of 8104649 via cif-deposit CGI script. |
8104649.cif |
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Users of the data should acknowledge the original authors of the
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