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Information card for entry 4125750
Preview
| Coordinates | 4125750.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H27 I N2 |
|---|---|
| Calculated formula | C27 H27 I N2 |
| SMILES | IC#CC(c1ccccc1)(c1ccccc1)c1ccccc1.N12CCN(CC1)CC2 |
| Title of publication | Rotational Dynamics of Diazabicyclo[2.2.2]octane in Isomorphous Halogen-Bonded Co-crystals: Entropic and Enthalpic Effects. |
| Authors of publication | Catalano, Luca; Perez-Estrada, Salvador; Wang, Hsin-Hua; Ayitou, Anoklase J.-L.; Khan, Saeed I.; Terraneo, Giancarlo; Metrangolo, Pierangelo; Brown, Stuart; Garcia-Garibay, Miguel A |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| Journal volume | 139 |
| Journal issue | 2 |
| Pages of publication | 843 - 848 |
| a | 13.3106 ± 0.0019 Å |
| b | 7.0791 ± 0.001 Å |
| c | 24.375 ± 0.003 Å |
| α | 90° |
| β | 100.278 ± 0.002° |
| γ | 90° |
| Cell volume | 2259.9 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0624 |
| Residual factor for significantly intense reflections | 0.0322 |
| Weighted residual factors for significantly intense reflections | 0.0557 |
| Weighted residual factors for all reflections included in the refinement | 0.061 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.99 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4125750.cif |
| 193126 | 2017-03-04 | cif/ Adding structures of 4125750 via cif-deposit CGI script. |
4125750.cif |
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Users of the data should acknowledge the original authors of the
structural data.