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Information card for entry 4086019
Preview
| Coordinates | 4086019.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C53 H91 S2 Si4 Ti2 |
|---|---|
| Calculated formula | C53 H91 S2 Si4 Ti2 |
| SMILES | [c]12([cH]3[cH]4[c]567[c]891[cH]1[cH]%10[c]5([Si](C(C)C)(C(C)C)C(C)C)[Ti]5%11%12%13%14%15%16791%10[c]179[cH]%10[cH]%17[c]%18([c]51([cH]%11[cH]%12[c]%137[Si](C(C)C)(C(C)C)C(C)C)[Ti]123468%169%10%17%18[C]%14(=[S]1)=[S]%15)[Si](C(C)C)(C(C)C)C(C)C)[Si](C(C)C)(C(C)C)C(C)C |
| 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 | 14.1432 ± 0.0008 Å |
| b | 14.1716 ± 0.0007 Å |
| c | 18.387 ± 0.0009 Å |
| α | 88.928 ± 0.004° |
| β | 69.27 ± 0.005° |
| γ | 65.223 ± 0.005° |
| Cell volume | 3092.8 ± 0.3 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173.15 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0959 |
| Residual factor for significantly intense reflections | 0.0597 |
| Weighted residual factors for significantly intense reflections | 0.1463 |
| Weighted residual factors for all reflections included in the refinement | 0.1637 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.984 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 170826 (current) | 2015-12-06 | cif/ Updating files of 4086017, 4086018, 4086019, 4086020, 4086021, 4086022 Original log message: Adding full bibliography for 4086017--4086022.cif. |
4086019.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. |
4086019.cif |
| 140038 | 2015-07-05 | cif/ Adding structures of 4086017, 4086018, 4086019, 4086020, 4086021, 4086022 via cif-deposit CGI script. |
4086019.cif |
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Users of the data should acknowledge the original authors of the
structural data.