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Information card for entry 4103148
Preview
| Coordinates | 4103148.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C152 H142 Fe2 N4 O10 |
|---|---|
| Calculated formula | C152 H100 Fe2 N4 O10 |
| SMILES | [C@H]1(c2ccccc2)[NH]2Cc3c(O[Fe]452([NH]([C@@H]1c1ccccc1)Cc1c(O5)c(c2ccccc2c1)c1c2ccccc2ccc1c1ccccc1)O[Fe]125(O4)[NH]([C@H](c4ccccc4)[C@H]([NH]1Cc1c(O5)c(c4ccccc4c1)c1c4ccccc4ccc1c1ccccc1)c1ccccc1)Cc1c(O2)c(c2ccccc2c1)c1c2ccccc2ccc1c1ccccc1)c(c1ccccc1c3)c1c2ccccc2ccc1c1ccccc1.O(CC)CC.O(CC)CC.O(CC)CC.O(CC)CC |
| Title of publication | Enantioenriched Synthesis of C1-Symmetric BINOLs: Iron-Catalyzed Cross-Coupling of 2-Naphthols and Some Mechanistic Insight |
| Authors of publication | Hiromichi Egami; Kenji Matsumoto; Takuya Oguma; Takashi Kunisu; Tsutomu Katsuki |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2010 |
| Journal volume | 132 |
| Pages of publication | 13633 - 13635 |
| a | 15.1812 ± 0.0018 Å |
| b | 15.1812 ± 0.0018 Å |
| c | 52.476 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 12094 ± 2 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 96 |
| Hermann-Mauguin space group symbol | P 43 21 2 |
| Hall space group symbol | P 4nw 2abw |
| Residual factor for all reflections | 0.0817 |
| Residual factor for significantly intense reflections | 0.0688 |
| Weighted residual factors for significantly intense reflections | 0.1985 |
| Weighted residual factors for all reflections included in the refinement | 0.2076 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.106 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178777 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/31. |
4103148.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4103148.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4103148.cif |
| 26103 | 2011-09-19 | ../uploads/cif-deposit/cod/cif Adding structures of 4103148 via cif-deposit CGI script. |
4103148.cif |
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