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Information card for entry 1559768
Preview
| Coordinates | 1559768.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C54 H38 F8 N4 |
|---|---|
| Calculated formula | C54 H38 F8 N4 |
| SMILES | Fc1cc(c2ccc3[nH]c4ccc(cc4c3c2)c2cc(F)cc(F)c2)cc(F)c1.N12CCN(CC1)CC2.Fc1cc(c2ccc3[nH]c4ccc(cc4c3c2)c2cc(F)cc(F)c2)cc(F)c1 |
| Title of publication | Tailoring the cavities of hydrogen-bonded amphidynamic crystals using weak contacts: towards faster molecular machines. |
| Authors of publication | Navarro-Huerta, Armando; Jellen, Marcus J.; Arcudia, Jessica; Teat, Simon J.; Toscano, Rubén A; Merino, Gabriel; Rodríguez-Molina, Braulio |
| Journal of publication | Chemical science |
| Year of publication | 2020 |
| Journal volume | 12 |
| Journal issue | 6 |
| Pages of publication | 2181 - 2188 |
| a | 14.0179 ± 0.0005 Å |
| b | 13.6325 ± 0.0005 Å |
| c | 22.7651 ± 0.0007 Å |
| α | 90° |
| β | 107.536 ± 0.001° |
| γ | 90° |
| Cell volume | 4148.2 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0348 |
| Residual factor for significantly intense reflections | 0.0337 |
| Weighted residual factors for significantly intense reflections | 0.0884 |
| Weighted residual factors for all reflections included in the refinement | 0.0896 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.7288 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1559768.cif |
| 267084 | 2021-07-05 | cif/ Updating files of 1559768, 1559769, 1559770, 1559771, 1559772, 1559773, 1559774, 1559775, 1559776, 1559777, 1559778, 1559779, 1559780, 1559781, 1559782, 1559783, 1559784, 1559785 Original log message: Adding full bibliography for 1559768--1559785.cif. |
1559768.cif |
| 262541 | 2021-03-05 | cif/ Updating files of 1559768, 1559769, 1559770, 1559771, 1559772, 1559773, 1559774, 1559775, 1559776, 1559777, 1559778, 1559779, 1559780, 1559781, 1559782, 1559783, 1559784, 1559785 Original log message: Adding full bibliography for 1559768--1559785.cif. |
1559768.cif |
| 259884 | 2020-12-15 | cif/ Adding structures of 1559768, 1559769, 1559770, 1559771, 1559772, 1559773, 1559774, 1559775, 1559776, 1559777, 1559778, 1559779, 1559780, 1559781, 1559782, 1559783, 1559784, 1559785 via cif-deposit CGI script. |
1559768.cif |
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Users of the data should acknowledge the original authors of the
structural data.