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Information card for entry 4036260
Preview
| Coordinates | 4036260.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C28 H20 |
|---|---|
| Calculated formula | C28 H20 |
| SMILES | C\1(=C\c2ccccc2)C(=C(c2ccccc12)c1ccccc1)c1ccccc1 |
| Title of publication | Synthesis of Benzofulvene Derivatives from Diarylacetylenes via Pd(II)-Catalyzed Alkyne-Directed C(sp(2))-H Bond Activation. |
| Authors of publication | Guo, Biao; Zheng, Liyao; Zhang, Lei; Hua, Ruimao |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 16 |
| Pages of publication | 8430 - 8434 |
| a | 10.913 ± 0.003 Å |
| b | 19.779 ± 0.004 Å |
| c | 10.148 ± 0.002 Å |
| α | 90° |
| β | 117.533 ± 0.011° |
| γ | 90° |
| Cell volume | 1942.4 ± 0.8 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 2 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0863 |
| Residual factor for significantly intense reflections | 0.0469 |
| Weighted residual factors for significantly intense reflections | 0.0825 |
| Weighted residual factors for all reflections included in the refinement | 0.098 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 234472 (current) | 2019-11-23 | cif/ Adding structures of 4036260 via cif-deposit CGI script. |
4036260.cif |
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Users of the data should acknowledge the original authors of the
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