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Information card for entry 7009970
Preview
| Coordinates | 7009970.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C58 H68 N2 O2 Ti |
|---|---|
| Calculated formula | C58 H68 N2 O2 Ti |
| SMILES | [Ti]123(Oc4c(cc(cc4C=[N]2c2cccc(c2c2c(cccc2N3C(c2cc(cc(c2O1)C(C)(C)C)C(C)(C)C)Cc1ccccc1)C)C)C(C)(C)C)C(C)(C)C)Cc1ccccc1 |
| Title of publication | Chiral N2O2 Schiff-base complexes of titanium with a biaryl backbone: highly diastereoselective migratory insertion of alkyl at imine |
| Authors of publication | Woodman, Paul R.; Alcock, Nathaniel W.; Munslow, Ian J.; Sanders, Christopher J.; Scott, Peter |
| Journal of publication | Journal of the Chemical Society, Dalton Transactions |
| Year of publication | 2000 |
| Journal issue | 19 |
| Pages of publication | 3340 |
| a | 19.7558 ± 0.001 Å |
| b | 10.2159 ± 0.0005 Å |
| c | 26.3957 ± 0.0013 Å |
| α | 90° |
| β | 99.685 ± 0.001° |
| γ | 90° |
| Cell volume | 5251.3 ± 0.5 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1729 |
| Residual factor for significantly intense reflections | 0.1005 |
| Weighted residual factors for significantly intense reflections | 0.2521 |
| Weighted residual factors for all reflections included in the refinement | 0.296 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | mokα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 189853 (current) | 2017-01-05 | cif/7/00/ (antanas@kurmis) Changing the capitalization of _atom_type_symbol data item values and updating the _chemical_formula_sum data item value in entry 7009970. |
7009970.cif |
| 179803 | 2016-03-25 | cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/99. |
7009970.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7009970.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7009970.cif |
| 3896 | 2010-12-08 | cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/. |
7009970.cif |
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