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Information card for entry 4112600
Preview
| Coordinates | 4112600.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C55 H35 F6 N7 O7 S2 Zn |
|---|---|
| Calculated formula | C55 H35 F6 N7 O7 S2 Zn |
| Title of publication | Dynamic Devices. Shape Switching and Substrate Binding in Ion-Controlled Nanomechanical Molecular Tweezers |
| Authors of publication | Anne Petitjean; Richard G. Khoury; Nathalie Kyritsakas; Jean-Marie Lehn |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2004 |
| Journal volume | 126 |
| Pages of publication | 6637 - 6647 |
| a | 13.0955 ± 0.0002 Å |
| b | 13.1668 ± 0.0002 Å |
| c | 15.9645 ± 0.0003 Å |
| α | 75.685 ± 0.005° |
| β | 84.946 ± 0.005° |
| γ | 64.653 ± 0.005° |
| Cell volume | 2409.96 ± 0.13 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.104 |
| Residual factor for significantly intense reflections | 0.037 |
| Weighted residual factors for all reflections | 0.167 |
| Weighted residual factors for all reflections included in the refinement | 0.039 |
| Goodness-of-fit parameter for all reflections | 1.356 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | Mo-Kα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4112600.cif |
| 178897 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/26. |
4112600.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4112600.cif |
| 65009 | 2012-09-04 | cif/ Adding structures of 4112600 via cif-deposit CGI script. |
4112600.cif |
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Users of the data should acknowledge the original authors of the
structural data.