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Information card for entry 2200805
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| Coordinates | 2200805.cif |
|---|---|
| Structure factors | 2200805.hkl |
| Original IUCr paper | HTML |
| Formula | C31 H32 N4 O6 Pd2 |
|---|---|
| Calculated formula | C31 H32 N4 O6 Pd2 |
| SMILES | [Pd]12(OC(=CC(=[O]1)C)C)[n]1[n](C[n]3[n]4[Pd]5(c6ccc(cc6c4cc23)OC)OC(C)=CC(=[O]5)C)ccc1c1cccc(OC)c1 |
| Title of publication | Double cyclometallation of bis[3-(3-methoxyphenyl)pyrazol-1-yl]methane in a bis[(acetylacetonato)palladium(II)] complex |
| Authors of publication | Olga Juanes; Juan-Carlos Rodriguez-Ubis; César J. Pastor |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2001 |
| Journal volume | 57 |
| Journal issue | 12 |
| Pages of publication | m576 - m577 |
| a | 14.3726 ± 0.0007 Å |
| b | 14.6998 ± 0.0011 Å |
| c | 15.9304 ± 0.0009 Å |
| α | 90° |
| β | 115.156 ± 0.004° |
| γ | 90° |
| Cell volume | 3046.5 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.035 |
| Residual factor for significantly intense reflections | 0.033 |
| Weighted residual factors for all reflections included in the refinement | 0.088 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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