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Information card for entry 7132997
Preview
| Coordinates | 7132997.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C132 H130 N6 O13 S3 |
|---|---|
| Calculated formula | C131.994 H129.994 N6 O13 S3 |
| 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 | 51.7627 ± 0.0006 Å |
| b | 21.7575 ± 0.0002 Å |
| c | 57.0058 ± 0.0007 Å |
| α | 90° |
| β | 90.443 ± 0.001° |
| γ | 90° |
| Cell volume | 64199.5 ± 1.2 Å3 |
| Cell temperature | 100.15 K |
| Ambient diffraction temperature | 100.15 K |
| Number of distinct elements | 5 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | I 1 2 1 |
| Hall space group symbol | I 2y |
| Residual factor for all reflections | 0.097 |
| Residual factor for significantly intense reflections | 0.0661 |
| Weighted residual factors for significantly intense reflections | 0.1894 |
| Weighted residual factors for all reflections included in the refinement | 0.2115 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.947 |
| Diffraction radiation wavelength | 0.6889 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
7132997.cif |
| 291457 | 2024-05-03 | cif/ Adding structures of 7132990, 7132991, 7132992, 7132993, 7132994, 7132995, 7132996, 7132997 via cif-deposit CGI script. |
7132997.cif |
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Users of the data should acknowledge the original authors of the
structural data.