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Information card for entry 1564700
Preview
| Coordinates | 1564700.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C40 H32 O48 Rb16 S16 |
|---|---|
| Calculated formula | C40 O48 Rb16 S16 |
| Title of publication | Effects of intervalence charge transfer interaction between π-stacked mixed valent tetrathiafulvalene ligands on the electrical conductivity of 3D metal‒organic frameworks |
| Authors of publication | Zhang, Shiyu; Panda, Dillip K.; Yadav, Ashok; Zhou, Wei; Saha, Sourav |
| Journal of publication | Chemical Science |
| Year of publication | 2021 |
| a | 12.5218 ± 0.0011 Å |
| b | 23.348 ± 0.002 Å |
| c | 7.3314 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2143.4 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0485 |
| Residual factor for significantly intense reflections | 0.0418 |
| Weighted residual factors for significantly intense reflections | 0.1043 |
| Weighted residual factors for all reflections included in the refinement | 0.1095 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 269221 (current) | 2021-09-21 | cif/ Adding structures of 1564698, 1564699, 1564700, 1564701 via cif-deposit CGI script. |
1564700.cif |
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Users of the data should acknowledge the original authors of the
structural data.