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Information card for entry 1550932
Preview
| Coordinates | 1550932.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18.5 H21.5 B0.5 F2 N O2 S |
|---|---|
| Calculated formula | C18.5 H21.5 B0.5 F2 N O2 S |
| Title of publication | Threading-gated photochromism in [2]pseudorotaxanes |
| Authors of publication | Baggi, Giorgio; Casimiro, Lorenzo; Baroncini, Massimo; Silvi, Serena; Credi, Alberto; Loeb, Stephen J. |
| Journal of publication | Chemical Science |
| Year of publication | 2019 |
| a | 8.0211 ± 0.0004 Å |
| b | 11.5905 ± 0.0006 Å |
| c | 20.2484 ± 0.0011 Å |
| α | 93.738 ± 0.002° |
| β | 92.017 ± 0.002° |
| γ | 103.011 ± 0.002° |
| Cell volume | 1827.82 ± 0.17 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130.01 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 | 0.0627 |
| Residual factor for significantly intense reflections | 0.0488 |
| Weighted residual factors for significantly intense reflections | 0.1176 |
| Weighted residual factors for all reflections included in the refinement | 0.1281 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1550932.cif |
| 214727 | 2019-04-24 | cif/ Adding structures of 1550931, 1550932, 1550933 via cif-deposit CGI script. |
1550932.cif |
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Users of the data should acknowledge the original authors of the
structural data.