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Information card for entry 4134707
Preview
| Coordinates | 4134707.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Cp4Ti2CyNCNCy |
|---|---|
| Formula | C33 H42 N2 Ti2 |
| Calculated formula | C33 H42 N2 Ti2 |
| SMILES | [Ti]123456789([C]%10(=[N]1C1CCCCC1)[Ti]1%11%12%13%14%15%16%17([N]=%10C%10CCCCC%10)([cH]%10[cH]%11[cH]%12[cH]%17[cH]1%10)[cH]1[cH]%13[cH]%14[cH]%15[cH]%161)([cH]1[cH]2[cH]3[cH]4[cH]51)[cH]1[cH]8[cH]7[cH]6[cH]91 |
| Title of publication | Cp<sub>2</sub>Ti(κ<sup>2</sup><i>-</i><sup> <i>t</i> </sup>BuNCN<sup> <i>t</i> </sup>Bu): A Complex with an Unusual κ<sup>2</sup> Coordination Mode of a Heterocumulene Featuring a Free Carbene. |
| Authors of publication | Beaumier, Evan P.; Gordon, Christopher P.; Harkins, Robin P.; McGreal, Meghan E.; Wen, Xuelan; Copéret, Christophe; Goodpaster, Jason D.; Tonks, Ian A. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2020 |
| Journal volume | 142 |
| Journal issue | 17 |
| Pages of publication | 8006 - 8018 |
| a | 10.4518 ± 0.0016 Å |
| b | 19.916 ± 0.003 Å |
| c | 21.075 ± 0.003 Å |
| α | 99.063 ± 0.006° |
| β | 104.113 ± 0.007° |
| γ | 90.366 ± 0.005° |
| Cell volume | 4196.8 ± 1.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0872 |
| Residual factor for significantly intense reflections | 0.0731 |
| Weighted residual factors for significantly intense reflections | 0.1747 |
| Weighted residual factors for all reflections included in the refinement | 0.1806 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.186 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 251439 (current) | 2020-05-04 | cif/ Updating files of 4134704, 4134705, 4134706, 4134707, 4134708, 4134709, 4134710 Original log message: Adding full bibliography for 4134704--4134710.cif. |
4134707.cif |
| 250781 | 2020-04-16 | cif/ Adding structures of 4134707 via cif-deposit CGI script. |
4134707.cif |
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