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Information card for entry 4000098
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| Coordinates | 4000098.cif |
|---|
| Common name | Bis(dibenzoylmethanato)bis(2-methylpyridine)ni |
|---|---|
| Chemical name | Bis(1,3-diphenyl-1,3-propanediono)bis(2-methylpyridine)nickel(II), metastable f |
| Formula | C42 H36 N2 Ni O4 |
| Calculated formula | C42 H36 N2 Ni O4 |
| SMILES | Cc1cccc[n]1[Ni]12(OC(=CC(=[O]2)c2ccccc2)c2ccccc2)(OC(=CC(=[O]1)c1ccccc1)c1ccccc1)[n]1ccccc1C |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2001 |
| a | 8.768 ± 0.001 Å |
| b | 35.91 ± 0.005 Å |
| c | 12 ± 0.002 Å |
| α | 90° |
| β | 110.97 ± 0.01° |
| γ | 90° |
| Cell volume | 3528.1 ± 0.9 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0507 |
| Residual factor for significantly intense reflections | 0.0343 |
| Weighted residual factors for significantly intense reflections | 0.0826 |
| Weighted residual factors for all reflections included in the refinement | 0.0873 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
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