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Information card for entry 2019755
Preview
| Coordinates | 2019755.cif |
|---|---|
| Structure factors | 2019755.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 1,1'-Bis[(2,2'-bipyridyl)(cyanomethyl)boronium]ferrocene bis(hexafluoridophosphate) |
|---|---|
| Formula | C34 H28 B2 F12 Fe N6 P2 |
| Calculated formula | C34 H28 B2 F12 Fe N6 P2 |
| SMILES | [B]1([n]2ccccc2c2cccc[n]12)([c]12[cH]3[cH]4[CH]5[cH]1[Fe]16782345[c]2([B]3([n]4ccccc4c4cccc[n]34)CC#N)[cH]1[cH]6[cH]7[cH]82)CC#N.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | Four (2,2'-bipyridyl)(ferrocenyl)boronium derivatives |
| Authors of publication | Bats, Jan W.; Ma, Kuangbiao; Lerner, Hans-Wolfram |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 1 |
| a | 9.881 ± 0.003 Å |
| b | 8.5193 ± 0.0017 Å |
| c | 20.81 ± 0.004 Å |
| α | 90° |
| β | 91.19 ± 0.02° |
| γ | 90° |
| Cell volume | 1751.4 ± 0.7 Å3 |
| Cell temperature | 146 ± 2 K |
| Ambient diffraction temperature | 146 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0746 |
| Residual factor for significantly intense reflections | 0.0383 |
| Weighted residual factors for significantly intense reflections | 0.0702 |
| Weighted residual factors for all reflections included in the refinement | 0.0814 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181867 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/97. |
2019755.cif 2019755.hkl |
| 180865 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/97. |
2019755.cif 2019755.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019755.cif 2019755.hkl |
| 128511 | 2014-12-11 | cif/ hkl/ Adding structures of 2019752, 2019753, 2019754, 2019755 via cif-deposit CGI script. |
2019755.cif 2019755.hkl |
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Users of the data should acknowledge the original authors of the
structural data.