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Information card for entry 7243330
Preview
| Coordinates | 7243330.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H6 F8 I2 N2 |
|---|---|
| Calculated formula | C20 H6 F8 I2 N2 |
| SMILES | Ic1c(F)c(F)c(c(F)c1F)c1c(F)c(F)c(I)c(F)c1F.n1ccnc2ccccc12 |
| Title of publication | One dimensional halogen bond design: Br⋯N versus I⋯N with fluoroarenes |
| Authors of publication | Peloquin, Andrew J.; McMillen, Colin D.; Pennington, William T. |
| Journal of publication | CrystEngComm |
| Year of publication | 2021 |
| Journal volume | 23 |
| Journal issue | 35 |
| Pages of publication | 6098 - 6106 |
| a | 8.2738 ± 0.0005 Å |
| b | 6.9896 ± 0.0004 Å |
| c | 34.5606 ± 0.0018 Å |
| α | 90° |
| β | 93.006 ± 0.002° |
| γ | 90° |
| Cell volume | 1995.9 ± 0.2 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| 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 | 0.021 |
| Residual factor for significantly intense reflections | 0.0171 |
| Weighted residual factors for significantly intense reflections | 0.0361 |
| Weighted residual factors for all reflections included in the refinement | 0.0388 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0613 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 269695 (current) | 2021-10-06 | cif/ Updating files of 7243307, 7243308, 7243309, 7243310, 7243311, 7243312, 7243313, 7243314, 7243315, 7243316, 7243317, 7243318, 7243319, 7243320, 7243321, 7243322, 7243323, 7243324, 7243325, 7243326, 7243327, 7243328, 7243329, 7243330, 7243331, 7243332, 7243333, 7243334, 7243335 Original log message: Adding full bibliography for 7243307--7243335.cif. |
7243330.cif |
| 267902 | 2021-08-03 | cif/ Adding structures of 7243307, 7243308, 7243309, 7243310, 7243311, 7243312, 7243313, 7243314, 7243315, 7243316, 7243317, 7243318, 7243319, 7243320, 7243321, 7243322, 7243323, 7243324, 7243325, 7243326, 7243327, 7243328, 7243329, 7243330, 7243331, 7243332, 7243333, 7243334, 7243335 via cif-deposit CGI script. |
7243330.cif |
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Users of the data should acknowledge the original authors of the
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