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Information card for entry 4067135
Preview
| Coordinates | 4067135.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 1516 rac-(S,S~Fc~)-33(BH~3~) |
|---|---|
| Chemical name | rac-{(S,S~Fc~)-1-Bromo-2-[α-(diphenylphosphino-κP)-phenylmethyl]ferrocene} trihydridoboron, rac-(S,S~Fc~)-33(BH~3~) |
| Formula | C29 H27 B Br Fe P |
| Calculated formula | C29 H27 B Br Fe P |
| SMILES | [Fe]12345678([c]9([c]1(Br)[cH]2[cH]3[cH]49)C([P]([BH3])(c1ccccc1)c1ccccc1)c1ccccc1)[cH]1[cH]5[cH]6[cH]7[cH]81 |
| Title of publication | Synthesis of Ferrocenyl Diphosphine Ligands: Substitution of α-Methoxy or α-Dimethylamino Groups by Phosphines. Retention versus Inversion: A Stereochemical Study |
| Authors of publication | Schuecker, Raffael; Weissensteiner, Walter; Mereiter, Kurt; Lotz, Matthias; Spindler, Felix |
| Journal of publication | Organometallics |
| Year of publication | 2010 |
| Journal volume | 29 |
| Journal issue | 23 |
| Pages of publication | 6443 |
| a | 20.7001 ± 0.0005 Å |
| b | 7.2546 ± 0.0002 Å |
| c | 17.2963 ± 0.0005 Å |
| α | 90° |
| β | 107.297 ± 0.001° |
| γ | 90° |
| Cell volume | 2479.94 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0368 |
| Residual factor for significantly intense reflections | 0.0282 |
| Weighted residual factors for significantly intense reflections | 0.0695 |
| Weighted residual factors for all reflections included in the refinement | 0.0733 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178562 (current) | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/71. |
4067135.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4067135.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4067135.cif |
| 34090 | 2012-02-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4067131, 4067132, 4067133, 4067134, 4067135 via cif-deposit CGI script. |
4067135.cif |
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