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Information card for entry 1543604
Preview
| Coordinates | 1543604.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H14 I2 N2 O2 |
|---|---|
| Calculated formula | C8 H14 I2 N2 O2 |
| SMILES | C1N(CCN(C1)C(=O)C)C(=O)C.II |
| Title of publication | Multiple Noncovalent Bonding in Halogen Complexes with Oxygen Organics. I. Tertiary Amides. |
| Authors of publication | Suponitsky, Kyrill Yu; Burakov, N. I.; Kanibolotsky, Alexander L.; Mikhailov, Vasilii A. |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2016 |
| Journal volume | 120 |
| Journal issue | 24 |
| Pages of publication | 4179 - 4190 |
| a | 21.369 ± 0.003 Å |
| b | 5.6645 ± 0.0007 Å |
| c | 11.478 ± 0.0014 Å |
| α | 90° |
| β | 119.78 ± 0.002° |
| γ | 90° |
| Cell volume | 1205.9 ± 0.3 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0292 |
| Residual factor for significantly intense reflections | 0.0275 |
| Weighted residual factors for significantly intense reflections | 0.0673 |
| Weighted residual factors for all reflections included in the refinement | 0.0683 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 184187 (current) | 2016-07-04 | cif/ Adding structures of 1543604 via cif-deposit CGI script. |
1543604.cif |
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Users of the data should acknowledge the original authors of the
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