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Information card for entry 2243384
Preview
| Coordinates | 2243384.cif |
|---|---|
| Structure factors | 2243384.hkl |
| Original IUCr paper | HTML |
| Common name | 1,3-Diethynyladamantane |
|---|---|
| Formula | C14 H16 |
| Calculated formula | C14 H16 |
| SMILES | C(#C)C12CC3(C#C)CC(C1)CC(C2)C3 |
| Title of publication | Crystal structure and Hirshfeld surface analysis of 1,3-diethynyladamantane |
| Authors of publication | Domasevitch, Kostiantyn V.; Degtyarenko, Anna S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 6 |
| Pages of publication | 807 - 810 |
| a | 11.3214 ± 0.0009 Å |
| b | 6.7426 ± 0.0006 Å |
| c | 14.9478 ± 0.0012 Å |
| α | 90° |
| β | 107.234 ± 0.009° |
| γ | 90° |
| Cell volume | 1089.82 ± 0.17 Å3 |
| Cell temperature | 213 ± 2 K |
| Ambient diffraction temperature | 213 ± 2 K |
| 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 | 0.0577 |
| Residual factor for significantly intense reflections | 0.0441 |
| Weighted residual factors for significantly intense reflections | 0.1197 |
| Weighted residual factors for all reflections included in the refinement | 0.1243 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.986 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 251808 (current) | 2020-05-06 | cif/ hkl/ Adding structures of 2243384 via cif-deposit CGI script. |
2243384.cif 2243384.hkl |
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