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Information card for entry 7246823
Preview
| Coordinates | 7246823.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C30 H23 Br N2 O4 S2 |
|---|---|
| Calculated formula | C30 H23.0006 Br1.0006 N2 O4 S2 |
| Title of publication | Forced topochemistry of a solid-state Diels–Alder reaction by encapsulation in epoxy glue |
| Authors of publication | Lau, T. A.; Khorasani, S.; Fernandes, M. A. |
| Journal of publication | CrystEngComm |
| Year of publication | 2023 |
| Journal volume | 25 |
| Journal issue | 28 |
| Pages of publication | 3988 - 3997 |
| a | 11.4616 ± 0.0006 Å |
| b | 11.9174 ± 0.0006 Å |
| c | 11.9565 ± 0.0006 Å |
| α | 64.094 ± 0.002° |
| β | 78.975 ± 0.002° |
| γ | 62.088 ± 0.002° |
| Cell volume | 1297.97 ± 0.12 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0816 |
| Residual factor for significantly intense reflections | 0.0693 |
| Weighted residual factors for significantly intense reflections | 0.1928 |
| Weighted residual factors for all reflections included in the refinement | 0.2008 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.115 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 286089 (current) | 2023-09-05 | cif/ Updating files of 7246822, 7246823, 7246824, 7246825, 7246826, 7246827 Original log message: Adding full bibliography for 7246822--7246827.cif. |
7246823.cif |
| 283989 | 2023-05-25 | cif/ Adding structures of 7246822, 7246823, 7246824, 7246825, 7246826, 7246827 via cif-deposit CGI script. |
7246823.cif |
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Users of the data should acknowledge the original authors of the
structural data.