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Information card for entry 4086022
Preview
| Coordinates | 4086022.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Compound_13 |
|---|---|
| Formula | C52 H92 S2 Si4 Ti2 |
| Calculated formula | C52 H92 S2 Si4 Ti2 |
| Title of publication | The Reductive Activation of CO2 Across a Ti=Ti Double Bond: Synthetic, Structural, and Mechanistic Studies. |
| Authors of publication | Kilpatrick, Alexander F. R.; Green, Jennifer C.; Cloke, F Geoffrey N |
| Journal of publication | Organometallics |
| Year of publication | 2015 |
| Journal volume | 34 |
| Journal issue | 20 |
| Pages of publication | 4816 - 4829 |
| a | 15.714 ± 0.002 Å |
| b | 15.714 ± 0.002 Å |
| c | 24.66 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 6089.3 ± 1.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 133 |
| Hermann-Mauguin space group symbol | P 42/n b c |
| Hall space group symbol | -P 4ac 2b |
| Residual factor for all reflections | 0.1026 |
| Residual factor for significantly intense reflections | 0.0864 |
| Weighted residual factors for significantly intense reflections | 0.171 |
| Weighted residual factors for all reflections included in the refinement | 0.1786 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.28 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301831 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure. |
4086022.cif |
| 170826 | 2015-12-06 | cif/ Updating files of 4086017, 4086018, 4086019, 4086020, 4086021, 4086022 Original log message: Adding full bibliography for 4086017--4086022.cif. |
4086022.cif |
| 170101 | 2015-11-06 | cif/ Updating files of 4086017, 4086018, 4086019, 4086020, 4086021, 4086022 Original log message: Adding full bibliography for 4086017--4086022.cif. |
4086022.cif |
| 140038 | 2015-07-05 | cif/ Adding structures of 4086017, 4086018, 4086019, 4086020, 4086021, 4086022 via cif-deposit CGI script. |
4086022.cif |
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Users of the data should acknowledge the original authors of the
structural data.