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Information card for entry 4000442
Preview
| Coordinates | 4000442.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (12) Zn(DBP)2(py)2 |
|---|---|
| Formula | C40.5 H54.5 N2.5 O2 Zn |
| Calculated formula | C38 H52 N2 O2 Zn |
| SMILES | CC(c1cccc(c1O[Zn]([n]1ccccc1)([n]1ccccc1)Oc1c(cccc1C(C)(C)C)C(C)(C)C)C(C)(C)C)(C)C |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2004 |
| a | 9.739 ± 0.0013 Å |
| b | 11.7125 ± 0.0015 Å |
| c | 16.829 ± 0.002 Å |
| α | 102.641 ± 0.002° |
| β | 99.233 ± 0.002° |
| γ | 90.565 ± 0.002° |
| Cell volume | 1846.8 ± 0.4 Å3 |
| Cell temperature | 168 ± 2 K |
| Ambient diffraction temperature | 168 ± 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 | 0.0463 |
| Residual factor for significantly intense reflections | 0.0354 |
| Weighted residual factors for significantly intense reflections | 0.0801 |
| Weighted residual factors for all reflections included in the refinement | 0.0835 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.977 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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