Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4506129
Preview
| Coordinates | 4506129.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H36 I7 N2 Na O6 |
|---|---|
| Calculated formula | C21 H36 I7 N2 Na O6 |
| SMILES | C(=C(I)I)(I)I.[Na]123456[O]7CC[O]1CCN1CC[O]2CC[O]3CC[N]4(CC7)CC[O]5CC[O]6CC1.[I-].C(=C(I)I)(I)I |
| 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 | 11.818 ± 0.002 Å |
| b | 11.818 ± 0.002 Å |
| c | 44.264 ± 0.009 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 5353.9 ± 1.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.0819 |
| Residual factor for significantly intense reflections | 0.0786 |
| Weighted residual factors for significantly intense reflections | 0.1815 |
| Weighted residual factors for all reflections included in the refinement | 0.1836 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.187 |
| 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. |
4506129.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. |
4506129.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4506129.cif |
| 62143 | 2012-07-07 | cif/ Adding structures of 4506127, 4506128, 4506129, 4506130, 4506131, 4506132, 4506133, 4506134, 4506135, 4506136 via cif-deposit CGI script. |
4506129.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.