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Information card for entry 2006426
Preview
| Coordinates | 2006426.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C16 H24 |
|---|---|
| Calculated formula | C16 H24 |
| SMILES | CC12C3(C)C4(C2(C2(C1(C3(C42C)C)C)C)C)C |
| Title of publication | Octamethylcuneane and Octamethylcubane: the First X-ray Crystal Structure of a Cuneane |
| Authors of publication | Irngartinger, Hermann; Strack, Stefan; Gleiter, Rolf; Brand, Stefan |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1997 |
| Journal volume | 53 |
| Journal issue | 8 |
| Pages of publication | 1145 - 1148 |
| a | 8.562 ± 0.001 Å |
| b | 8.562 Å |
| c | 16.833 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 1068.67 ± 0.14 Å3 |
| Cell temperature | 238 K |
| Ambient diffraction temperature | 238 K |
| Number of distinct elements | 2 |
| Space group number | 166 |
| Hermann-Mauguin space group symbol | R -3 m :H |
| Hall space group symbol | -R 3 2" |
| Residual factor for all reflections | 0.0512 |
| Residual factor for significantly intense reflections | 0.037 |
| Weighted residual factors for all reflections | 0.093 |
| Weighted residual factors for significantly intense reflections | 0.088 |
| Goodness-of-fit parameter for all reflections | 1.011 |
| Goodness-of-fit parameter for significantly intense reflections | 1.12 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
Version history
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Users of the data should acknowledge the original authors of the
structural data.