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Information card for entry 2311694
Preview
| Coordinates | 2311694.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | Benzene:ethane co-crystal |
|---|---|
| Formula | C20 H24 |
| Calculated formula | C20 H24 |
| SMILES | CC.c1ccccc1.c1ccccc1.c1ccccc1 |
| Title of publication | Accurate unrestrained DDM refinement of crystal structures from highly distorted and low-resolution powder diffraction data. |
| Authors of publication | Solovyov, Leonid A. |
| Journal of publication | Acta crystallographica Section B, Structural science, crystal engineering and materials |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | Pt 5 |
| Pages of publication | 738 - 743 |
| a | 15.9791 ± 0.00003 Å |
| b | 15.9791 ± 0.00003 Å |
| c | 5.58227 ± 0.00002 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 1234.37 ± 0.006 Å3 |
| Cell temperature | 90 K |
| Ambient diffraction temperature | 90 K |
| Number of distinct elements | 2 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.055 |
| Residual factor R(I) for significantly intense reflections | 0.03191 |
| Goodness-of-fit parameter for all reflections | 1.19353 |
| Method of determination | powder diffraction |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.826 Å |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 246086 (current) | 2019-12-26 | cif/ Adding structures of 2311694, 2311695 via cif-deposit CGI script. |
2311694.cif |
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