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Information card for entry 3500066
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| Coordinates | 3500066.cif |
|---|---|
| Structure factors | 3500066.hkl |
| Chemical name | Ethanone, 2-bromo-1-(4-pyrenyl)- |
|---|---|
| Formula | C18 H11 Br O |
| Calculated formula | C18 H11 Br O |
| Authors of publication | Thierry Maris |
| Journal of publication | Personal communication to COD |
| Year of publication | 2017 |
| a | 4.4651 ± 0.0001 Å |
| b | 13.7593 ± 0.0004 Å |
| c | 20.7282 ± 0.0007 Å |
| α | 90° |
| β | 90.857 ± 0.001° |
| γ | 90° |
| Cell volume | 1273.33 ± 0.06 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| 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 | 0.023 |
| Residual factor for significantly intense reflections | 0.0216 |
| Weighted residual factors for significantly intense reflections | 0.0588 |
| Weighted residual factors for all reflections included in the refinement | 0.06 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.34139 Å |
| Diffraction radiation type | GaKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 190349 (current) | 2017-01-10 | cif/ hkl/ Adding structures of 3500066 via cif-deposit CGI script. |
3500066.cif 3500066.hkl |
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Users of the data should acknowledge the original authors of the
structural data.