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Information card for entry 4506127
Preview
| Coordinates | 4506127.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H36 I5 K N2 O6 |
|---|---|
| Calculated formula | C20 H36 I5 K N2 O6 |
| SMILES | [I-].IC(=C(I)I)I.[K]1234567[O]8CC[N]96CC[O]2CC[O]3CC[N]7(CC[O]1CC8)CC[O]5CC[O]4CC9 |
| Title of publication | Computational and Crystallographic Studies of Pseudo-Polyhalides |
| Authors of publication | Walsh, Rosa D.; Smith, Jessica M.; Hanks, Timothy W.; Pennington, William T. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 6 |
| Pages of publication | 2759 |
| a | 20.595 ± 0.001 Å |
| b | 12.2615 ± 0.0008 Å |
| c | 26.1223 ± 0.0018 Å |
| α | 90° |
| β | 92.572 ± 0.003° |
| γ | 90° |
| Cell volume | 6589.9 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0626 |
| Residual factor for significantly intense reflections | 0.0448 |
| Weighted residual factors for significantly intense reflections | 0.1045 |
| Weighted residual factors for all reflections included in the refinement | 0.1146 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.162 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4506127.cif |
| 179597 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/61. |
4506127.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4506127.cif |
| 62143 | 2012-07-07 | cif/ Adding structures of 4506127, 4506128, 4506129, 4506130, 4506131, 4506132, 4506133, 4506134, 4506135, 4506136 via cif-deposit CGI script. |
4506127.cif |
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Users of the data should acknowledge the original authors of the
structural data.