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Information card for entry 7112224
Preview
| Coordinates | 7112224.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C66 H36 Cu3 O15 |
|---|---|
| Calculated formula | C66 H36.0003 Cu3 O15 |
| Title of publication | Polymorphism of metal-organic frameworks: direct comparison of structures and theoretical N2-uptake of topological pto- and tbo-isomers |
| Authors of publication | Nianyong Zhu; Matthew J. Lennox; Tina Duren; Wolfgang Schmitt |
| Journal of publication | Chem.Commun. |
| Year of publication | 2014 |
| Journal volume | 50 |
| Pages of publication | 4207 |
| a | 47.493 ± 0.002 Å |
| b | 51.7515 ± 0.0019 Å |
| c | 32.9674 ± 0.0014 Å |
| α | 90° |
| β | 92.69 ± 0.004° |
| γ | 90° |
| Cell volume | 80939 ± 6 Å3 |
| Cell temperature | 220 ± 2 K |
| Ambient diffraction temperature | 220 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1219 |
| Residual factor for significantly intense reflections | 0.0794 |
| Weighted residual factors for significantly intense reflections | 0.2018 |
| Weighted residual factors for all reflections included in the refinement | 0.2184 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.901 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
Version history
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Users of the data should acknowledge the original authors of the
structural data.