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Information card for entry 7020919
Preview
| Coordinates | 7020919.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | [(Sp)-2-(diphenylphosphino)ferrocenyl]methanol‒borane (1/1) |
|---|---|
| Formula | C23 H24 B Fe O P |
| Calculated formula | C23 H24 B Fe O P |
| SMILES | [Fe]12345678([c]9([c]1([P]([BH3])(c1ccccc1)c1ccccc1)[cH]2[cH]3[cH]49)CO)[cH]1[cH]8[cH]7[cH]6[cH]51 |
| Title of publication | Selective borane reduction of phosphinoferrocene carbaldehydes to phosphinoalcohol‒borane adducts. The coordination behaviour of 1-(diphenylphosphino)- 1′-(methoxymethyl)ferrocene, a new ferrocene O,P-hybrid donor prepared from such an adduct |
| Authors of publication | Štěpnička, Petr; Císařová, Ivana |
| Journal of publication | Dalton Transactions |
| Year of publication | 2013 |
| Journal volume | 42 |
| Journal issue | 10 |
| Pages of publication | 3373 |
| a | 8.7423 ± 0.0002 Å |
| b | 9.3366 ± 0.0003 Å |
| c | 24.9336 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2035.16 ± 0.1 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0429 |
| Residual factor for significantly intense reflections | 0.0344 |
| Weighted residual factors for significantly intense reflections | 0.0692 |
| Weighted residual factors for all reflections included in the refinement | 0.0729 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
7020919.cif |
| 179914 | 2016-03-25 | cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/09. |
7020919.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7020919.cif |
| 73716 | 2013-02-21 | cif/ Adding structures of 7020918, 7020919, 7020920, 7020921, 7020922, 7020923, 7020924, 7020925, 7020926, 7020927, 7020928, 7020929, 7020930 via cif-deposit CGI script. |
7020919.cif |
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Users of the data should acknowledge the original authors of the
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