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Information card for entry 1558323
Preview
| Coordinates | 1558323.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C42 H36 Co N14 S2 |
|---|---|
| Calculated formula | C42 H36 Co N14 S2 |
| Title of publication | Crystal engineering of a rectangular sql coordination network to enable xylenes selectivity over ethylbenzene |
| Authors of publication | Zaworotko, Michael; Kumar, Naveen; Chang, Ze; Yu, Mei-Hui; Kumar, Amrit; O’Nolan, Daniel; Bu, Xian-He; Patyk-Kaźmierczak, Ewa; Bezrukov, Andrey A.; Mukherjee, Soumya; Wang, Shi-Qiang |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| a | 21.7573 ± 0.0004 Å |
| b | 21.7573 ± 0.0004 Å |
| c | 20.5483 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 9727.2 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150.15 K |
| Number of distinct elements | 5 |
| Space group number | 91 |
| Hermann-Mauguin space group symbol | P 41 2 2 |
| Hall space group symbol | P 4w 2c |
| Residual factor for all reflections | 0.1583 |
| Residual factor for significantly intense reflections | 0.1192 |
| Weighted residual factors for significantly intense reflections | 0.2673 |
| Weighted residual factors for all reflections included in the refinement | 0.2908 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 253188 (current) | 2020-06-17 | cif/ Adding structures of 1558320, 1558321, 1558322, 1558323, 1558324, 1558325 via cif-deposit CGI script. |
1558323.cif |
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Users of the data should acknowledge the original authors of the
structural data.