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Information card for entry 7706254
Preview
| Coordinates | 7706254.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H24 Cl2 N2 O6 |
|---|---|
| Calculated formula | C22 H24 Cl2 N2 O6 |
| SMILES | ClCCl.O=N(=O)c1c(O)cc2c(c1)C(CC12CC(c2c1cc(O)c(N(=O)=O)c2)(C)C)(C)C |
| Title of publication | CFA-18: a homochiral metal-organic framework (MOF) constructed from rigid enantiopure bistriazolate linker molecules. |
| Authors of publication | Knippen, Katharina; Bredenkötter, Björn; Kanschat, Lisa; Kraft, Maryana; Vermeyen, Tom; Herrebout, Wouter; Sugimoto, Kunihisa; Bultinck, Patrick; Volkmer, Dirk |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2020 |
| Journal volume | 49 |
| Journal issue | 44 |
| Pages of publication | 15758 - 15768 |
| a | 10.758 ± 0.0003 Å |
| b | 10.9296 ± 0.0003 Å |
| c | 11.462 ± 0.0004 Å |
| α | 67.799 ± 0.001° |
| β | 72.26 ± 0.001° |
| γ | 65.898 ± 0.001° |
| Cell volume | 1120.83 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0597 |
| Residual factor for significantly intense reflections | 0.0389 |
| Weighted residual factors for significantly intense reflections | 0.078 |
| Weighted residual factors for all reflections included in the refinement | 0.0856 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301878 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/70/ Each referenced PubChem compound corresponds to the full crystal structure. |
7706254.cif |
| 260510 | 2021-01-05 | cif/ Adding structures of 7706253, 7706254, 7706255, 7706256, 7706257 via cif-deposit CGI script. |
7706254.cif |
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Users of the data should acknowledge the original authors of the
structural data.