Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4119619
Preview
| Coordinates | 4119619.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 F3 I3 |
|---|---|
| Calculated formula | C12 F3 I3 |
| SMILES | c1(c(c(c(c(c1C#CI)F)C#CI)F)C#CI)F |
| Title of publication | Expanded Halogen-Bonded Anion Organic Networks with Star-Shaped Iodoethynyl-Substituted Molecules: From Corrugated 2D Hexagonal Lattices to Pyrite-Type 2-Fold Interpenetrated Cubic Lattices |
| Authors of publication | Julien Lieffrig; Olivier Jeannin; Marc Fourmigué |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2013 |
| Journal volume | 135 |
| Pages of publication | 6200 - 6210 |
| a | 4.5919 ± 0.0003 Å |
| b | 9.1244 ± 0.0006 Å |
| c | 17.0661 ± 0.0012 Å |
| α | 89.153 ± 0.004° |
| β | 87.442 ± 0.003° |
| γ | 76.337 ± 0.004° |
| Cell volume | 694.11 ± 0.08 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0251 |
| Residual factor for significantly intense reflections | 0.021 |
| Weighted residual factors for significantly intense reflections | 0.0403 |
| Weighted residual factors for all reflections included in the refinement | 0.0482 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.124 |
| 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 |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4119619.cif |
| 178967 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/96. |
4119619.cif |
| 103794 | 2014-03-07 | cif/ Adding structures of 4119619 via cif-deposit CGI script. |
4119619.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.