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Information card for entry 4086020
Preview
| Coordinates | 4086020.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C53 H92 S2 Si4 Ti2 |
|---|---|
| Calculated formula | C53 H92 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]1([cH]5[cH]%11[c]57%12[c]9%131[cH]1[cH]%10[c]5([Si](C(C)C)(C(C)C)C(C)C)[Ti]523468%16791%10C%14(S5)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 | 15.0818 ± 0.0011 Å |
| b | 21.0193 ± 0.0015 Å |
| c | 46.066 ± 0.003 Å |
| α | 78.989 ± 0.003° |
| β | 84.856 ± 0.003° |
| γ | 80.53 ± 0.003° |
| Cell volume | 14113.5 ± 1.7 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.0906 |
| Residual factor for significantly intense reflections | 0.0738 |
| Weighted residual factors for significantly intense reflections | 0.1913 |
| Weighted residual factors for all reflections included in the refinement | 0.2073 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| 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. |
4086020.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. |
4086020.cif |
| 140038 | 2015-07-05 | cif/ Adding structures of 4086017, 4086018, 4086019, 4086020, 4086021, 4086022 via cif-deposit CGI script. |
4086020.cif |
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Users of the data should acknowledge the original authors of the
structural data.