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Information card for entry 1556446
Preview
| Coordinates | 1556446.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C8 H22 I6 N2 |
|---|---|
| Calculated formula | C8 H22 I6 N2 |
| SMILES | C(CCCCCCC[NH3+])[NH3+].[I-].II.[I-].II |
| Title of publication | I62- Anion Composed of Two Asymmetric Triiodide Moieties: A Competition between Halogen and Hydrogen Bond |
| Authors of publication | Van Megen, M.; Reiss, G.J. |
| Journal of publication | Inorganics |
| Year of publication | 2013 |
| Journal volume | 1 |
| Pages of publication | 3 - 13 |
| a | 6.20008 ± 0.00014 Å |
| b | 7.0452 ± 0.0002 Å |
| c | 12.577 ± 0.0003 Å |
| α | 76.531 ± 0.002° |
| β | 78.842 ± 0.002° |
| γ | 84.574 ± 0.002° |
| Cell volume | 523.46 ± 0.02 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0355 |
| Residual factor for significantly intense reflections | 0.0341 |
| Weighted residual factors for significantly intense reflections | 0.0885 |
| Weighted residual factors for all reflections included in the refinement | 0.0888 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.668 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1556446.cif |
| 288183 | 2023-12-08 | cod/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data names replacement file from cod-tools revision 9827. This change affected only the misspelt variants of the '_atom_site_symmetry_multiplicity' data name. |
1556446.cif |
| 244943 | 2019-12-06 | cif/ Adding structures of 1556446 via cif-deposit CGI script. |
1556446.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.