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Information card for entry 4116374
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| Coordinates | 4116374.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Phenylbicubane |
|---|---|
| Chemical name | 1-Phenyl-p-[2]cubyl |
| Formula | C22 H18 |
| Calculated formula | C22 H18 |
| SMILES | C12(C3C4C5(C3C1C5C24)c1ccccc1)C12C3C4C5C3C1C5C24 |
| Title of publication | Building with Cubane-1,4-diyl. Synthesis of Aryl-Substituted Cubanes, p-[n]Cubyls, and Cubane-Separated Bis(arenes)1 |
| Authors of publication | Eaton, Philip E.; Pramod, Kakumanu; Emrick, Todd; Gilardi, Richard |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 1999 |
| Journal volume | 121 |
| Journal issue | 17 |
| Pages of publication | 4111 - 4123 |
| a | 5.889 ± 0.004 Å |
| b | 34.22 ± 0.011 Å |
| c | 7.69 ± 0.003 Å |
| α | 90° |
| β | 107.52 ± 0.04° |
| γ | 90° |
| Cell volume | 1477.8 ± 1.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.1432 |
| Residual factor for significantly intense reflections | 0.0771 |
| Weighted residual factors for all reflections | 0.2674 |
| Weighted residual factors for significantly intense reflections | 0.1913 |
| Goodness-of-fit parameter for all reflections | 1.049 |
| Goodness-of-fit parameter for significantly intense reflections | 1.165 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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