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Information card for entry 2021686
Preview
| Coordinates | 2021686.cif |
|---|---|
| Structure factors | 2021686.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,2-Bis(3,5-dimethylpyrazol-1-yl)-1,1-diphenylethanol |
|---|---|
| Formula | C24 H26 N4 O |
| Calculated formula | C24 H26 N4 O |
| SMILES | n1(nc(cc1C)C)C(n1nc(cc1C)C)C(O)(c1ccccc1)c1ccccc1 |
| Title of publication | The heteroscorpionate ligand 2,2-bis(3,5-dimethylpyrazol-1-yl)-1,1-diphenylethanol and an easy preparation of its tungsten complex |
| Authors of publication | Böhme, Uwe; Schwarzer, Anke; Günther, Betty |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 7 |
| a | 19.0555 ± 0.0006 Å |
| b | 12.384 ± 0.0005 Å |
| c | 17.8388 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4209.7 ± 0.3 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 K |
| Number of distinct elements | 4 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0696 |
| Residual factor for significantly intense reflections | 0.0452 |
| Weighted residual factors for significantly intense reflections | 0.0959 |
| Weighted residual factors for all reflections included in the refinement | 0.1139 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 216559 (current) | 2019-06-26 | cif/ hkl/ Adding structures of 2021686, 2021687 via cif-deposit CGI script. |
2021686.cif 2021686.hkl |
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Users of the data should acknowledge the original authors of the
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