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Information card for entry 7218348
Preview
| Coordinates | 7218348.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H36 I20 N4 |
|---|---|
| Calculated formula | C18 H36 I20 N4 |
| SMILES | C1C[N+]2(CC[N]1(CC2)[I]I)CCCCCC[N+]12CCN(CC1)CC2.II.I[I-]I.II.II.II.I[I-]I.II.II |
| Title of publication | N⋯I halogen bonding supported stabilization of a discrete pseudo-linear [I12]2−polyiodide |
| Authors of publication | Peuronen, Anssi; Rinta, Heikki; Lahtinen, Manu |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 8 |
| Pages of publication | 1736 |
| a | 9.2353 ± 0.0004 Å |
| b | 9.5741 ± 0.0004 Å |
| c | 15.2398 ± 0.0007 Å |
| α | 92.225 ± 0.004° |
| β | 94.475 ± 0.004° |
| γ | 92.593 ± 0.004° |
| Cell volume | 1340.8 ± 0.1 Å3 |
| Cell temperature | 123.01 ± 0.1 K |
| Ambient diffraction temperature | 123.01 ± 0.1 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 | 0.0406 |
| Residual factor for significantly intense reflections | 0.033 |
| Weighted residual factors for significantly intense reflections | 0.0617 |
| Weighted residual factors for all reflections included in the refinement | 0.0666 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7218348.cif |
| 180514 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/83. |
7218348.cif |
| 133235 | 2015-03-06 | cif/ Updating files of 7218347, 7218348, 7218349, 7218350, 7218351, 7218352, 7218353 Original log message: Adding full bibliography for 7218347--7218353.cif. |
7218348.cif |
| 124947 | 2014-10-07 | cif/ Adding structures of 7218347, 7218348, 7218349, 7218350, 7218351, 7218352, 7218353 via cif-deposit CGI script. |
7218348.cif |
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