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Information card for entry 1549314
Preview
| Coordinates | 1549314.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (1,9-diphenyl-2,5,8,10,13,16,17,20,23-nonaoxabicyclo[7.7.7]tricosane)-sodium tetrakis(3,5-bis(trifluoromethyl)phenyl)borate |
|---|---|
| Formula | C58 H46 B F24 Na O9 |
| Calculated formula | C58 H46 B F24 Na O9 |
| SMILES | FC(F)(F)c1cc(cc(c1)C(F)(F)F)[B-](c1cc(cc(C(F)(F)F)c1)C(F)(F)F)(c1cc(C(F)(F)F)cc(c1)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.[Na]1234567[O]8CC[O]1C1([O]2CC[O]3CC[O]4C([O]5CC[O]6CC[O]71)(OCC8)c1ccccc1)c1ccccc1 |
| Title of publication | Self-assembled orthoester cryptands: orthoester scope, post-functionalization, kinetic locking and tunable degradation kinetics. |
| Authors of publication | Löw, Henrik; Mena-Osteritz, Elena; von Delius, Max |
| Journal of publication | Chemical science |
| Year of publication | 2018 |
| Journal volume | 9 |
| Journal issue | 21 |
| Pages of publication | 4785 - 4793 |
| a | 19.142 ± 0.004 Å |
| b | 24.665 ± 0.005 Å |
| c | 26.029 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 12289 ± 5 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 149.96 K |
| Number of distinct elements | 6 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0734 |
| Residual factor for significantly intense reflections | 0.0451 |
| Weighted residual factors for significantly intense reflections | 0.0953 |
| Weighted residual factors for all reflections included in the refinement | 0.1113 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1549314.cif |
| 228832 | 2019-11-17 | cif/ Updating files of 1549313, 1549314, 1549315, 1549316, 1549317, 1549318, 1549319, 1549320 Original log message: Adding full bibliography for 1549313--1549320.cif. |
1549314.cif |
| 207496 | 2018-04-27 | cif/ Adding structures of 1549313, 1549314, 1549315, 1549316, 1549317, 1549318, 1549319, 1549320 via cif-deposit CGI script. |
1549314.cif |
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Users of the data should acknowledge the original authors of the
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