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Information card for entry 1543603
Preview
| Coordinates | 1543603.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C8 H14 Cl2 I2 N2 O2 |
|---|---|
| Calculated formula | C8 H14 Cl2 I2 N2 O2 |
| SMILES | C1N(C(C)=O)CCN(C1)C(C)=O.ICl.ICl |
| 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 | 5.6207 ± 0.001 Å |
| b | 6.9699 ± 0.0012 Å |
| c | 10.1484 ± 0.0017 Å |
| α | 94.689 ± 0.003° |
| β | 105.261 ± 0.003° |
| γ | 106.876 ± 0.003° |
| Cell volume | 361.61 ± 0.11 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0295 |
| Residual factor for significantly intense reflections | 0.0265 |
| Weighted residual factors for significantly intense reflections | 0.0697 |
| Weighted residual factors for all reflections included in the refinement | 0.0716 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1543603.cif |
| 184186 | 2016-07-04 | cif/ Adding structures of 1543603 via cif-deposit CGI script. |
1543603.cif |
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Users of the data should acknowledge the original authors of the
structural data.