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Information card for entry 1552167
Preview
| Coordinates | 1552167.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19.46 H9.44 La0.57 O5.49 S2.29 |
|---|---|
| Calculated formula | C19.4633 H9.444 La0.566929 O5.48659 S2.29086 |
| Title of publication | Diverse π‒π stacking motifs modulate electrical conductivity in tetrathiafulvalene-based metal‒organic frameworks |
| Authors of publication | Xie, Lilia S.; Alexandrov, Eugeny V.; Skorupskii, Grigorii; Proserpio, Davide M.; Dincă, Mircea |
| Journal of publication | Chemical Science |
| Year of publication | 2019 |
| a | 28.14 ± 0.003 Å |
| b | 40.411 ± 0.003 Å |
| c | 83.201 ± 0.009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 94613 ± 16 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 72 |
| Hermann-Mauguin space group symbol | I b a m |
| Hall space group symbol | -I 2 2c |
| Residual factor for all reflections | 0.1535 |
| Residual factor for significantly intense reflections | 0.1142 |
| Weighted residual factors for significantly intense reflections | 0.3327 |
| Weighted residual factors for all reflections included in the refinement | 0.3654 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.332 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 217458 (current) | 2019-08-08 | cif/ Adding structures of 1552167, 1552168, 1552169 via cif-deposit CGI script. |
1552167.cif |
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Users of the data should acknowledge the original authors of the
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