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Information card for entry 2021751
Preview
| Coordinates | 2021751.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H12 F4 I2 N2 |
|---|---|
| Calculated formula | C12 H12 F4 I2 N2 |
| SMILES | c1(c(c(c(c(c1F)F)I)F)F)I.N12CCN(CC1)CC2 |
| Title of publication | The many flavours of halogen bonds ‒ message from experimental electron density and Raman spectroscopy |
| Authors of publication | Wang, Ruimin; George, Janine; Potts, Shannon Kimberly; Kremer, Marius; Dronskowski, Richard; Englert, Ulli |
| Journal of publication | Acta Crystallographica Section C Structural Chemistry |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 9 |
| a | 6.77971 ± 0.00009 Å |
| b | 10.82624 ± 0.00017 Å |
| c | 11.36217 ± 0.00017 Å |
| α | 107.326 ± 0.0012° |
| β | 92.9637 ± 0.0012° |
| γ | 104.772 ± 0.0012° |
| Cell volume | 762.42 ± 0.02 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.027 |
| Residual factor for significantly intense reflections | 0.016 |
| Weighted residual factors for all reflections included in the refinement | 0.022 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.994 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 217668 (current) | 2019-08-23 | cif/ hkl/ Adding structures of 2021751 via cif-deposit CGI script. |
2021751.cif |
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