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Information card for entry 2108448
Preview
| Coordinates | 2108448.cif |
|---|---|
| Structure factors | 2108448.hkl |
| Original paper (by DOI) | HTML |
| Formula | C24 H16 |
|---|---|
| Calculated formula | C24 H16 |
| SMILES | c12c3c(c4c(c5c(c1cccc2)cccc5)cccc4)cccc3 |
| Title of publication | The role of multiple observations in small-molecule single-crystal service X-ray structure determination |
| Authors of publication | Williams, Alice E.; Thompson, Amber L.; Watkin, David J. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 4 |
| a | 9.8367 ± 0.0005 Å |
| b | 17.1456 ± 0.0008 Å |
| c | 9.8764 ± 0.0004 Å |
| α | 90° |
| β | 93.73 ± 0.004° |
| γ | 90° |
| Cell volume | 1662.19 ± 0.13 Å3 |
| Cell temperature | 290 K |
| Ambient diffraction temperature | 290 K |
| Number of distinct elements | 2 |
| 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 | 0.1018 |
| Residual factor for significantly intense reflections | 0.0589 |
| Weighted residual factors for all reflections | 0.1733 |
| Weighted residual factors for significantly intense reflections | 0.1361 |
| Weighted residual factors for all reflections included in the refinement | 0.1733 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0215 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 217186 (current) | 2019-07-20 | cif/ hkl/ Adding structures of 2108448 via cif-deposit CGI script. |
2108448.cif 2108448.hkl |
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