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Information card for entry 2200399
Preview
| Coordinates | 2200399.cif |
|---|---|
| Structure factors | 2200399.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,2'-bipyridyl-9-boroniumbicyclo[3.3.1]nonane trifluoromethanesulfonate |
|---|---|
| Formula | C19 H22 B F3 N2 O3 S |
| Calculated formula | C19 H22 B F3 N2 O3 S |
| SMILES | S(=O)(=O)([O-])C(F)(F)F.[n]12ccccc1c1[n](cccc1)[B]12C2CCCC1CCC2 |
| Title of publication | (2,2'-Bipyridyl-<i>N</i>,<i>N</i>')(bicyclo[3.3.1]nonane-<i>C</i>^1^,<i>C</i>^5^)boronium trifluoromethanesulfonate |
| Authors of publication | Ma, Kuangbiao; Bats, Jan W.; Wagner, Matthias |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2001 |
| Journal volume | 57 |
| Journal issue | 9 |
| Pages of publication | o846 - o848 |
| a | 9.2198 ± 0.0019 Å |
| b | 10.3158 ± 0.0014 Å |
| c | 10.7956 ± 0.0011 Å |
| α | 112.511 ± 0.009° |
| β | 96.598 ± 0.01° |
| γ | 93.007 ± 0.01° |
| Cell volume | 937 ± 0.3 Å3 |
| Cell temperature | 146 ± 2 K |
| Ambient diffraction temperature | 146 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0537 |
| Residual factor for significantly intense reflections | 0.0379 |
| Weighted residual factors for all reflections included in the refinement | 0.0975 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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