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Information card for entry 4130392
Preview
| Coordinates | 4130392.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H36 F8 I4 N4 O6 S2 |
|---|---|
| Calculated formula | C32 H36 F8 I4 N4 O6 S2 |
| SMILES | C(=S)(N)NC.c12ccccc2OCCOCCOCCOCCOCCO1.c1(c(c(c(c(c1F)F)I)F)F)I.C(=S)(N)NC.c1(c(c(c(c(c1F)F)I)F)F)I |
| Title of publication | Systematic Construction of Ternary Cocrystals by Orthogonal and Robust Hydrogen and Halogen Bonds. |
| Authors of publication | Topić, Filip; Rissanen, Kari |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 20 |
| Pages of publication | 6610 - 6616 |
| a | 9.7851 ± 0.0001 Å |
| b | 13.5446 ± 0.0002 Å |
| c | 16.3773 ± 0.0002 Å |
| α | 90° |
| β | 96.9011 ± 0.0009° |
| γ | 90° |
| Cell volume | 2154.84 ± 0.05 Å3 |
| Cell temperature | 253 ± 0.1 K |
| Ambient diffraction temperature | 253 ± 0.1 K |
| Number of distinct elements | 7 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/c 1 |
| Hall space group symbol | -P 2yc |
| Residual factor for all reflections | 0.0461 |
| Residual factor for significantly intense reflections | 0.0331 |
| Weighted residual factors for significantly intense reflections | 0.0656 |
| Weighted residual factors for all reflections included in the refinement | 0.0702 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4130392.cif |
| 240833 | 2019-11-25 | cif/ Adding structures of 4130373, 4130374, 4130375, 4130376, 4130377, 4130378, 4130379, 4130380, 4130381, 4130382, 4130383, 4130384, 4130385, 4130386, 4130387, 4130388, 4130389, 4130390, 4130391, 4130392, 4130393 via cif-deposit CGI script. |
4130392.cif |
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Users of the data should acknowledge the original authors of the
structural data.