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Information card for entry 4000118
Preview
| Coordinates | 4000118.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Bis(dibenzoylmethanato)bis- (4-phenylpyridine)nickel(II), clathrate with benzene 1:4 |
|---|---|
| Chemical name | Bis(1,3-diphenyl-1,3-propanediono)bis(4-phenylpyridine)nickel(II), clathrate with benzene 1:4 |
| Formula | C76 H64 N2 Ni O4 |
| Calculated formula | C76.096 H64.096 N2 Ni O4 |
| SMILES | c1ccccc1.c1ccccc1.c1ccccc1.c1ccc(cc1)C1=CC(=[O][Ni]2(O1)(OC(=CC(=[O]2)c1ccccc1)c1ccccc1)([n]1ccc(cc1)c1ccccc1)[n]1ccc(cc1)c1ccccc1)c1ccccc1 |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2002 |
| a | 11.565 ± 0.002 Å |
| b | 12.354 ± 0.002 Å |
| c | 13.205 ± 0.002 Å |
| α | 110.34 ± 0.01° |
| β | 94.32 ± 0.01° |
| γ | 117.73 ± 0.01° |
| Cell volume | 1500.6 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0654 |
| Residual factor for significantly intense reflections | 0.0389 |
| Weighted residual factors for significantly intense reflections | 0.0902 |
| Weighted residual factors for all reflections included in the refinement | 0.0963 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
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