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Information card for entry 2009098
Preview
| Coordinates | 2009098.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C13 H14 B N O2 |
|---|---|
| Calculated formula | C13 H14 B N O2 |
| SMILES | [B]1(Oc2c(O1)cccc2)(C)[n]1ccc(cc1)C |
| Title of publication | 1:1 Adducts of 4-picoline with methylcatecholborane and phenylcatecholborane |
| Authors of publication | Clegg, William; Scott, Andrew J.; Souza, Fábio E.S.; Marder, Todd B. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1999 |
| Journal volume | 55 |
| Journal issue | 11 |
| Pages of publication | 1885 - 1888 |
| a | 16.3206 ± 0.0007 Å |
| b | 15.6683 ± 0.0007 Å |
| c | 19.3267 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4942.1 ± 0.4 Å3 |
| Cell temperature | 160 ± 2 K |
| Ambient diffraction temperature | 160 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0618 |
| Residual factor for significantly intense reflections | 0.0474 |
| Weighted residual factors for all reflections included in the refinement | 0.118 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| 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.