Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7112225
Preview
| Coordinates | 7112225.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C66 H36 Cu3 O15 |
|---|---|
| Calculated formula | C66 H36.0001 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 | 71.4 ± 0.008 Å |
| b | 42.999 ± 0.004 Å |
| c | 42.569 ± 0.004 Å |
| α | 90° |
| β | 126.08 ± 0.02° |
| γ | 90° |
| Cell volume | 105625 ± 3 Å3 |
| Cell temperature | 220 ± 2 K |
| Ambient diffraction temperature | 220 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 12 |
| Hermann-Mauguin space group symbol | C 1 2/m 1 |
| Hall space group symbol | -C 2y |
| Residual factor for all reflections | 0.1292 |
| Residual factor for significantly intense reflections | 0.0609 |
| Weighted residual factors for significantly intense reflections | 0.1273 |
| Weighted residual factors for all reflections included in the refinement | 0.1405 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.769 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
Version history
Version history is temporarily not available due to server issues.
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.