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Information card for entry 2019752
Preview
| Coordinates | 2019752.cif |
|---|---|
| Structure factors | 2019752.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | (2,2'-Bipyridyl)(ethenyl)(ferrocenyl)boronium hexafluoridophosphate |
|---|---|
| Formula | C22 H20 B F6 Fe N2 P |
| Calculated formula | C22 H20 B F6 Fe N2 P |
| SMILES | [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)[B]1([n]2ccccc2c2[n]1cccc2)C=C)[cH]1[cH]8[cH]7[cH]6[cH]51.[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 | 12.7421 ± 0.0011 Å |
| b | 16.6345 ± 0.0014 Å |
| c | 20.278 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4298.1 ± 0.8 Å3 |
| Cell temperature | 145 ± 2 K |
| Ambient diffraction temperature | 145 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0592 |
| Residual factor for significantly intense reflections | 0.0349 |
| Weighted residual factors for significantly intense reflections | 0.0762 |
| Weighted residual factors for all reflections included in the refinement | 0.086 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| 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. |
2019752.cif 2019752.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. |
2019752.cif 2019752.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. |
2019752.cif 2019752.hkl |
| 128511 | 2014-12-11 | cif/ hkl/ Adding structures of 2019752, 2019753, 2019754, 2019755 via cif-deposit CGI script. |
2019752.cif 2019752.hkl |
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Users of the data should acknowledge the original authors of the
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