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Information card for entry 4519396
Preview
| Coordinates | 4519396.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C52 H47 Cl2 N Si2 |
|---|---|
| Calculated formula | C52 H47 Cl2 N Si2 |
| Title of publication | Computational, Mechanistic, and Experimental Insights into Regioselective Catalytic C-C Bond Activation in Linear 1-Aza-[3]triphenylene. |
| Authors of publication | Ulč, Jan; Asanuma, Yuya; Moss, Robert; Manca, Gabriele; Císařová, Ivana; Kotora, Martin |
| Journal of publication | ACS omega |
| Year of publication | 2022 |
| Journal volume | 7 |
| Journal issue | 10 |
| Pages of publication | 8665 - 8674 |
| a | 8.2706 ± 0.0003 Å |
| b | 34.0842 ± 0.0013 Å |
| c | 15.5666 ± 0.0005 Å |
| α | 90° |
| β | 94.273 ± 0.002° |
| γ | 90° |
| Cell volume | 4376 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0692 |
| Residual factor for significantly intense reflections | 0.0591 |
| Weighted residual factors for significantly intense reflections | 0.1406 |
| Weighted residual factors for all reflections included in the refinement | 0.1454 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.12 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
Version history
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