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Information card for entry 4066971
Preview
| Coordinates | 4066971.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (Sp,Sc)-2 |
|---|---|
| Chemical name | (Sp,Sc)-2 |
| Formula | C33 H30 Fe N O2 P |
| Calculated formula | C33 H30 Fe N O2 P |
| SMILES | [Fe]12345678([c]9(/C=N/[C@@H](Cc%10ccccc%10)C(=O)OC)[c]1([cH]2[cH]3[cH]49)P(c1ccccc1)c1ccccc1)[cH]1[cH]5[cH]6[cH]7[cH]81 |
| Title of publication | Synthesis and Characterization of New, Chiral P−N Ligands and Their Use in Asymmetric Allylic Alkylation |
| Authors of publication | Thiesen, Kurtis E.; Maitra, Kalyani; Olmstead, Marilyn M.; Attar, Saeed |
| Journal of publication | Organometallics |
| Year of publication | 2010 |
| Journal volume | 29 |
| Journal issue | 23 |
| Pages of publication | 6334 |
| a | 9.1351 ± 0.0003 Å |
| b | 13.2485 ± 0.0004 Å |
| c | 22.6615 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2742.64 ± 0.15 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 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 | 0.0256 |
| Residual factor for significantly intense reflections | 0.0232 |
| Weighted residual factors for significantly intense reflections | 0.0544 |
| Weighted residual factors for all reflections included in the refinement | 0.0554 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178561 (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 4/06/69. |
4066971.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4066971.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4066971.cif |
| 34038 | 2012-02-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4066970, 4066971, 4066972, 4066973 via cif-deposit CGI script. |
4066971.cif |
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Users of the data should acknowledge the original authors of the
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