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Information card for entry 7239920
Preview
| Coordinates | 7239920.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C35 H22 N4 O4.25 |
|---|---|
| Calculated formula | C35 H22 N4 O4.25 |
| Title of publication | Straightening Out Halogen Bonds |
| Authors of publication | Setter, Caitlin J.; Whittaker, Jacob J.; Brock, Aidan J.; Arachchige, Kasun; McMurtrie, John; Clegg, Jack Kay; Pfrunder, Michael Craig |
| Journal of publication | CrystEngComm |
| Year of publication | 2020 |
| a | 3.85 ± 0.0008 Å |
| b | 14.124 ± 0.003 Å |
| c | 26.384 ± 0.005 Å |
| α | 93.98 ± 0.03° |
| β | 91.69 ± 0.03° |
| γ | 92.08 ± 0.03° |
| Cell volume | 1429.6 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1383 |
| Residual factor for significantly intense reflections | 0.1192 |
| Weighted residual factors for significantly intense reflections | 0.354 |
| Weighted residual factors for all reflections included in the refinement | 0.3645 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.151 |
| Diffraction radiation wavelength | 0.7108 Å |
| Diffraction radiation type | Synchrotron |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 248065 (current) | 2020-02-12 | cif/ Adding structures of 7239919, 7239920, 7239921 via cif-deposit CGI script. |
7239920.cif |
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Users of the data should acknowledge the original authors of the
structural data.