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Information card for entry 4135298
Preview
| Coordinates | 4135298.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H18 Cl2 |
|---|---|
| Calculated formula | C27 H18 Cl2 |
| SMILES | Clc1c(c(Cl)ccc1)C#CC(c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | A Three Coordinate Copper(II) Alkynyl Complex in C-C Bond Formation: The Sesquicentennial of the Glaser Coupling. |
| Authors of publication | Bakhoda, Abolghasem; Okoromoba, Otome E.; Greene, Christine; Raghibi Boroujeni, Mahdi; Bertke, Jeffery A.; Warren, Timothy H. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2020 |
| a | 8.401 ± 0.004 Å |
| b | 8.962 ± 0.004 Å |
| c | 15.78 ± 0.008 Å |
| α | 103.367 ± 0.009° |
| β | 93.159 ± 0.014° |
| γ | 116.101 ± 0.01° |
| Cell volume | 1021.2 ± 0.9 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0338 |
| Residual factor for significantly intense reflections | 0.0296 |
| Weighted residual factors for significantly intense reflections | 0.0747 |
| Weighted residual factors for all reflections included in the refinement | 0.0775 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4135298.cif |
| 258464 | 2020-10-20 | cif/ Adding structures of 4135298 via cif-deposit CGI script. |
4135298.cif |
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Users of the data should acknowledge the original authors of the
structural data.