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Information card for entry 4132268
Preview
| Coordinates | 4132268.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C64 H32 N8 O8 S6 Zn2 |
|---|---|
| Calculated formula | C64 H32 N8 O8 S6 Zn2 |
| Title of publication | Through-Space Intervalence Charge Transfer as a Mechanism for Charge Delocalization in Metal-Organic Frameworks. |
| Authors of publication | Hua, Carol; Doheny, Patrick W.; Ding, Bowen; Chan, Bun; Yu, Michelle; Kepert, Cameron J.; D'Alessandro, Deanna M |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2018 |
| Journal volume | 140 |
| Journal issue | 21 |
| Pages of publication | 6622 - 6630 |
| a | 25.7763 ± 0.0003 Å |
| b | 18.3697 ± 0.0003 Å |
| c | 15.7324 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 7449.34 ± 0.18 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 27 |
| Hermann-Mauguin space group symbol | P c c 2 |
| Hall space group symbol | P 2 -2c |
| Residual factor for all reflections | 0.0624 |
| Residual factor for significantly intense reflections | 0.0597 |
| Weighted residual factors for significantly intense reflections | 0.1624 |
| Weighted residual factors for all reflections included in the refinement | 0.1648 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 242264 (current) | 2019-11-26 | cif/ Adding structures of 4132268 via cif-deposit CGI script. |
4132268.cif |
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Users of the data should acknowledge the original authors of the
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