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Information card for entry 1518587
Preview
| Coordinates | 1518587.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C56 H92 Cl2 Co2 I2 N4 P4 Ti2 |
|---|---|
| Calculated formula | C56 H92 Cl2 Co2 I2 N4 P4 Ti2 |
| SMILES | I[Co]12[Ti]3([Cl][Ti]45([Co](I)([P](N4c4cc(C)cc(C)c4)(C(C)C)C(C)C)[P](N5c4cc(C)cc(C)c4)(C(C)C)C(C)C)[Cl]3)(N(c3cc(C)cc(C)c3)[P]1(C(C)C)C(C)C)N(c1cc(C)cc(C)c1)[P]2(C(C)C)C(C)C |
| Title of publication | A heterobimetallic complex featuring a Ti‒Co multiple bond and its application to the reductive coupling of ketones to alkenes |
| Authors of publication | Wu, Bing; Bezpalko, Mark W.; Foxman, Bruce M.; Thomas, Christine M. |
| Journal of publication | Chem. Sci. |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 3 |
| Pages of publication | 2044 |
| a | 18.6991 ± 0.0013 Å |
| b | 16.4217 ± 0.001 Å |
| c | 21.8753 ± 0.0015 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 6717.3 ± 0.8 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 8 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0369 |
| Residual factor for significantly intense reflections | 0.0246 |
| Weighted residual factors for all reflections | 0.0573 |
| Weighted residual factors for significantly intense reflections | 0.0524 |
| Weighted residual factors for all reflections included in the refinement | 0.0573 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9674 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
1518587.cif |
| 133114 | 2015-03-06 | cif/ Updating files of 1518587, 1518588, 1518589 Original log message: Adding full bibliography for 1518587--1518589.cif. |
1518587.cif |
| 129988 | 2015-01-20 | cif/ Adding structures of 1518587, 1518588, 1518589 via cif-deposit CGI script. |
1518587.cif |
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Users of the data should acknowledge the original authors of the
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