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Information card for entry 7132992
Preview
| Coordinates | 7132992.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C190 H208 N6 O58 |
|---|---|
| Calculated formula | C158 H160 N6 O34 |
| SMILES | O=C1Nc2ccc3C4c5ccc6NC(=O)c7cc(c8ccc(c9cc(C(=O)Nc%10cc%11c(cc%10)C%10c%12c(C%11(C(=O)O)c%11c%10ccc(NC(=O)c%10cc(cc(c%10)c%10ccc(c%13cc(C(=O)Nc%14cc(c4cc%14)C(c5c6)(c3c2)C(=O)O)cc(C(C)(C)C)c%13)cc%10)C(C)(C)C)c%11)cc(NC(=O)c2cc(c3ccc(c4cc1cc(c4)C(C)(C)C)cc3)cc(c2)C(C)(C)C)cc%12)cc(c9)C(C)(C)C)cc8)cc(c7)C(C)(C)C.C1(=O)OCC(O1)C.C1(OC(=O)OC1)C.C1(OC(=O)OC1)C.C1OC(=O)OC1C.O=C1OCC(O1)C.O=C1OC(CO1)C.O1C(=O)OC(C1)C.C1(C)COC(=O)O1 |
| 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 | 39.4383 ± 0.0004 Å |
| b | 27.5839 ± 0.0002 Å |
| c | 35.2015 ± 0.0004 Å |
| α | 90° |
| β | 109.998 ± 0.0009° |
| γ | 90° |
| Cell volume | 35985.4 ± 0.6 Å3 |
| Cell temperature | 100.15 K |
| Ambient diffraction temperature | 100.15 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1886 |
| Residual factor for significantly intense reflections | 0.1539 |
| Weighted residual factors for significantly intense reflections | 0.4287 |
| Weighted residual factors for all reflections included in the refinement | 0.4705 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| Diffraction radiation wavelength | 0.6889 Å |
| Diffraction radiation type | synchrotron |
| 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. |
7132992.cif |
| 291457 | 2024-05-03 | cif/ Adding structures of 7132990, 7132991, 7132992, 7132993, 7132994, 7132995, 7132996, 7132997 via cif-deposit CGI script. |
7132992.cif |
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Users of the data should acknowledge the original authors of the
structural data.