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Information card for entry 4084612
Preview
| Coordinates | 4084612.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C31 H37 Fe2 O4 P |
|---|---|
| Calculated formula | C31 H37 Fe2 O4 P |
| SMILES | [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12)O[P@@](=O)([c]12[c]3([cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12)OC)O[C@H]1C(C)([C@H]2CC[C@@]1(C2)C)C |
| Title of publication | Planar Chirality from the Chiral Pool: Diastereoselective Anionic Phospho-Fries Rearrangements at Ferrocene |
| Authors of publication | Korb, Marcus; Lang, Heinrich |
| Journal of publication | Organometallics |
| Year of publication | 2014 |
| Journal volume | 33 |
| Journal issue | 22 |
| Pages of publication | 6643 |
| a | 14.7944 ± 0.0013 Å |
| b | 8.3537 ± 0.0007 Å |
| c | 22.2802 ± 0.0017 Å |
| α | 90° |
| β | 96.93 ± 0.007° |
| γ | 90° |
| Cell volume | 2733.4 ± 0.4 Å3 |
| Cell temperature | 110 ± 0.3 K |
| Ambient diffraction temperature | 110 ± 0.3 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1636 |
| Residual factor for significantly intense reflections | 0.0679 |
| Weighted residual factors for significantly intense reflections | 0.0825 |
| Weighted residual factors for all reflections included in the refinement | 0.1003 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.894 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178735 (current) | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/46. |
4084612.cif |
| 131437 | 2015-02-07 | cif/ Updating files of 4084604, 4084605, 4084606, 4084607, 4084608, 4084609, 4084610, 4084611, 4084612, 4084613 Original log message: Adding full bibliography for 4084604--4084613.cif. |
4084612.cif |
| 126102 | 2014-10-31 | cif/ Adding structures of 4084604, 4084605, 4084606, 4084607, 4084608, 4084609, 4084610, 4084611, 4084612, 4084613 via cif-deposit CGI script. |
4084612.cif |
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Users of the data should acknowledge the original authors of the
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