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Information card for entry 2241950
Preview
| Coordinates | 2241950.cif |
|---|---|
| Structure factors | 2241950.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | Poly[[μ~7~-dihydrogen (4,5-dicyano-1,2-phenylene)diphosphonato](oxonium)caesium] |
|---|---|
| Formula | C8 H7 Cs N2 O7 P2 |
| Calculated formula | C8 H7 Cs N2 O7 P2 |
| SMILES | [Cs+].[O-]P(=O)(O)c1c(P(=O)([O-])O)cc(c(c1)C#N)C#N.[OH3+] |
| Title of publication | Crystal structure of a compact three-dimensional metal‒organic framework based on Cs^+^ and (4,5-dicyano-1,2-phenylene)bis(phosphonic acid) |
| Authors of publication | Mendes, Ricardo F.; Venkatramaiah, Nutalapati; Tomé, João P. C.; Almeida Paz, Filipe A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 12 |
| Pages of publication | 1794 - 1798 |
| a | 7.8819 ± 0.0005 Å |
| b | 24.5497 ± 0.0014 Å |
| c | 7.3137 ± 0.0004 Å |
| α | 90° |
| β | 98.739 ± 0.002° |
| γ | 90° |
| Cell volume | 1398.76 ± 0.14 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.031 |
| Residual factor for significantly intense reflections | 0.0305 |
| Weighted residual factors for significantly intense reflections | 0.0796 |
| Weighted residual factors for all reflections included in the refinement | 0.0798 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.502 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 188495 (current) | 2016-11-16 | cif/ hkl/ Adding structures of 2241950 via cif-deposit CGI script. |
2241950.cif 2241950.hkl |
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Users of the data should acknowledge the original authors of the
structural data.