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Information card for entry 2109060
Preview
| Coordinates | 2109060.cif |
|---|---|
| Structure factors | 2109060.hkl |
| Original paper (by DOI) | HTML |
| Formula | C52 H60 F4 I2 N4 Se2 |
|---|---|
| Calculated formula | C52 H60 F4 I2 N4 Se2 |
| SMILES | Ic1c(F)c(F)c(F)c(I)c1F.[Se]=C1N(CCCCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.[Se]=C1N(CCCCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C |
| Title of publication | Heterocyclic 1,3-diazepine-based thiones and selones as versatile halogen-bond acceptors |
| Authors of publication | Ragusa, Arianna C.; Peloquin, Andrew J.; Shahani, Marjan M.; Dowling, Keri N.; Golen, James A.; McMillen, Colin D.; Rabinovich, Daniel; Pennington, William T. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 5 |
| a | 39.058 ± 0.004 Å |
| b | 17.2429 ± 0.0014 Å |
| c | 7.4287 ± 0.0006 Å |
| α | 90° |
| β | 94.012 ± 0.004° |
| γ | 90° |
| Cell volume | 4990.8 ± 0.8 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0446 |
| Residual factor for significantly intense reflections | 0.0312 |
| Weighted residual factors for significantly intense reflections | 0.0585 |
| Weighted residual factors for all reflections included in the refinement | 0.068 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.237 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 277574 (current) | 2022-09-02 | cif/ hkl/ Adding structures of 2109044, 2109045, 2109046, 2109047, 2109048, 2109049, 2109050, 2109051, 2109052, 2109053, 2109054, 2109055, 2109056, 2109057, 2109058, 2109059, 2109060, 2109061, 2109062, 2109063, 2109064, 2109065, 2109066, 2109067, 2109068, 2109069 via cif-deposit CGI script. |
2109060.cif 2109060.hkl |
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Users of the data should acknowledge the original authors of the
structural data.