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Information card for entry 1564106
Preview
| Coordinates | 1564106.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | BPPFTzTz |
|---|---|
| Formula | C26 H14 F2 N4 S2 |
| Calculated formula | C26 H14 F2 N4 S2 |
| Title of publication | Substituent effects on through-space intervalence charge transfer in cofacial metal-organic frameworks. |
| Authors of publication | Doheny, Patrick W.; Hua, Carol; Chan, Bun; Tuna, Floriana; Collison, David; Kepert, Cameron J.; D'Alessandro, Deanna M |
| Journal of publication | Faraday discussions |
| Year of publication | 2021 |
| Journal volume | 231 |
| Journal issue | 0 |
| Pages of publication | 152 - 167 |
| a | 24.13 ± 0.005 Å |
| b | 3.759 ± 0.0008 Å |
| c | 11.591 ± 0.002 Å |
| α | 90° |
| β | 103.34 ± 0.03° |
| γ | 90° |
| Cell volume | 1023 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.2435 |
| Residual factor for significantly intense reflections | 0.1896 |
| Weighted residual factors for significantly intense reflections | 0.4316 |
| Weighted residual factors for all reflections included in the refinement | 0.4737 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | Synchrotron |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 270452 (current) | 2021-11-06 | cif/ Updating files of 1564106, 1564107 Original log message: Adding full bibliography for 1564106--1564107.cif. |
1564106.cif |
| 267481 | 2021-07-13 | cif/ Adding structures of 1564106, 1564107 via cif-deposit CGI script. |
1564106.cif |
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Users of the data should acknowledge the original authors of the
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