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Information card for entry 4067099
Preview
| Coordinates | 4067099.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (R)-4, (1231tt) |
|---|---|
| Chemical name | (R)-(2-Bromo-phenyl)-ferrocenyl-methanol |
| Formula | C17 H15 Br Fe O |
| Calculated formula | C17 H15 Br Fe O |
| SMILES | [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)[C@H](O)c1c(Br)cccc1)[cH]1[cH]8[cH]7[cH]6[cH]51 |
| Title of publication | Synthesis of Exclusively Centrostereogenic 1,3-Bidentate Ferrocenyldiphosphane Ligands and Their Use in Enantioselective Hydrogenations |
| Authors of publication | Lotz, Matthias; Schuecker, Raffael; Mereiter, Kurt; Knochel, Paul |
| Journal of publication | Organometallics |
| Year of publication | 2010 |
| Journal volume | 29 |
| Journal issue | 23 |
| Pages of publication | 6503 |
| a | 8.0597 ± 0.0004 Å |
| b | 11.2942 ± 0.0005 Å |
| c | 15.5563 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1416.06 ± 0.11 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0226 |
| Residual factor for significantly intense reflections | 0.0219 |
| Weighted residual factors for significantly intense reflections | 0.0563 |
| Weighted residual factors for all reflections included in the refinement | 0.0566 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178505 (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 4/06/70. |
4067099.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4067099.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4067099.cif |
| 34082 | 2012-02-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4067099, 4067100 via cif-deposit CGI script. |
4067099.cif |
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Users of the data should acknowledge the original authors of the
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