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Information card for entry 7132990
Preview
| Coordinates | 7132990.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C198 H251 N6 O46 |
|---|---|
| Calculated formula | C126 H113 N6 O10 |
| SMILES | O=C1Nc2ccc3c(c2)C2(C(=O)O)c4c5C3c3c2cc(cc3)NC(=O)c2cc(c3ccc(c6cc(C(=O)Nc7cc8C9(c%10cc(NC(=O)c%11cc(C(C)(C)C)cc(c%11)c%11ccc(cc%11)c%11cc1cc(c%11)C(C)(C)C)ccc%10C(c1c9cc(NC(=O)c9cc(cc(c9)c9ccc(cc9)c9cc(cc(c9)C(C)(C)C)C(=O)Nc(c4)cc5)C(C)(C)C)cc1)c8cc7)C(=O)O)cc(C(C)(C)C)c6)cc3)cc(c2)C(C)(C)C |
| Title of publication | Exploration of the polymorphic solid-state landscape of an amide-linked organic cage using computation and automation. |
| Authors of publication | Shields, C. E.; Fellowes, T.; Slater, A. G.; Cooper, A. I.; Andrews, K. G.; Szczypiński, F T |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2024 |
| Journal volume | 60 |
| Journal issue | 47 |
| Pages of publication | 6023 - 6026 |
| a | 22.4005 ± 0.0012 Å |
| b | 26.9673 ± 0.0007 Å |
| c | 32.2242 ± 0.0012 Å |
| α | 90° |
| β | 90.916 ± 0.004° |
| γ | 90° |
| Cell volume | 19463.5 ± 1.4 Å3 |
| Cell temperature | 100.02 ± 0.11 K |
| Ambient diffraction temperature | 100.15 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1475 |
| Residual factor for significantly intense reflections | 0.1175 |
| Weighted residual factors for significantly intense reflections | 0.3649 |
| Weighted residual factors for all reflections included in the refinement | 0.39 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.474 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 292813 (current) | 2024-07-05 | cif/ Updating files of 7132990, 7132991, 7132992, 7132993, 7132994, 7132995, 7132996, 7132997 Original log message: Adding full bibliography for 7132990--7132997.cif. |
7132990.cif |
| 291457 | 2024-05-03 | cif/ Adding structures of 7132990, 7132991, 7132992, 7132993, 7132994, 7132995, 7132996, 7132997 via cif-deposit CGI script. |
7132990.cif |
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Users of the data should acknowledge the original authors of the
structural data.