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Information card for entry 2006079
Preview
| Coordinates | 2006079.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C10 H11 Br2 N |
|---|---|
| Calculated formula | C10 H11 Br2 N |
| SMILES | BrC1(Br)C(/C=C/C#N)C21CCCC2 |
| Title of publication | (<i>E</i>)-3-(2,2-Dibromospiro[2.4]heptan-1-yl)propenenitrile |
| Authors of publication | Banwell, M. G.; Hockless, D. C. R.; Wu, A. W. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1997 |
| Journal volume | 53 |
| Journal issue | 4 |
| Pages of publication | 504 - 506 |
| a | 12.268 ± 0.002 Å |
| b | 7.52 ± 0.002 Å |
| c | 12.338 ± 0.002 Å |
| α | 90° |
| β | 91.86 ± 0.01° |
| γ | 90° |
| Cell volume | 1137.6 ± 0.4 Å3 |
| Cell temperature | 295 ± 1 K |
| Ambient diffraction temperature | 296 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.1363 |
| Residual factor for significantly intense reflections | 0.0774 |
| Weighted residual factors for all reflections | 0.0605 |
| Weighted residual factors for significantly intense reflections | 0.0563 |
| Goodness-of-fit parameter for all reflections | 1.743 |
| Goodness-of-fit parameter for significantly intense reflections | 2.107 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| 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
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