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Information card for entry 4516546
Preview
| Coordinates | 4516546.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C64 H97 N3 O8 |
|---|---|
| Calculated formula | C64 H97 N3 O8 |
| Title of publication | Anion and Cation Effects on Anion-Templated Assembly of Tetrahydroxytriptycene |
| Authors of publication | White, Nicholas G.; MacLachlan, Mark J. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 11 |
| Pages of publication | 5629 |
| a | 9.696 ± 0.002 Å |
| b | 31.604 ± 0.008 Å |
| c | 9.801 ± 0.002 Å |
| α | 90° |
| β | 101.57 ± 0.008° |
| γ | 90° |
| Cell volume | 2942.3 ± 1.1 Å3 |
| Cell temperature | 90 K |
| Ambient diffraction temperature | 90 K |
| Number of distinct elements | 4 |
| Space group number | 11 |
| Hermann-Mauguin space group symbol | P 1 21/m 1 |
| Hall space group symbol | -P 2yb |
| Residual factor for all reflections | 0.044 |
| Residual factor for significantly intense reflections | 0.0428 |
| Weighted residual factors for all reflections | 0.1136 |
| Weighted residual factors for significantly intense reflections | 0.1108 |
| Weighted residual factors for all reflections included in the refinement | 0.1127 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0285 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4516546.cif |
| 231372 | 2019-11-22 | cif/ Adding structures of 4516542, 4516543, 4516544, 4516545, 4516546, 4516547 via cif-deposit CGI script. |
4516546.cif |
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Users of the data should acknowledge the original authors of the
structural data.