Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4302856
Preview
| Coordinates | 4302856.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1,3-bis-(trifluoromethylsulfonato)-2,4-bis-(2,4,6-tri-tert-butylphenyl)-cyclo- 1,3-diarsa-2,4-diazane |
|---|---|
| Formula | C38 H58 As2 F6 N2 O6 S2 |
| Calculated formula | C38 H58 As2 F6 N2 O6 S2 |
| SMILES | S(=O)(=O)(O[As]1N([As](N1c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)OS(=O)(=O)C(F)(F)F)c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)C(F)(F)F |
| Title of publication | Cyclic Arsenic-Nitrogen Cations |
| Authors of publication | Axel Schulz; Alexander Villinger |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2009 |
| Journal volume | 48 |
| Pages of publication | 7359 - 7367 |
| a | 11.289 ± 0.002 Å |
| b | 16.454 ± 0.003 Å |
| c | 16.409 ± 0.005 Å |
| α | 90° |
| β | 133.431 ± 0.017° |
| γ | 90° |
| Cell volume | 2213.4 ± 1.1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.036 |
| Residual factor for significantly intense reflections | 0.0265 |
| Weighted residual factors for significantly intense reflections | 0.058 |
| Weighted residual factors for all reflections included in the refinement | 0.0602 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301836 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/30/ Each referenced PubChem compound corresponds to the full crystal structure. |
4302856.cif |
| 179066 | 2016-03-22 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/28. |
4302856.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4302856.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4302856.cif |
| 1125 | 2010-04-25 | cif/4/ Adding CIFs for the Inorg-Chem-2009_11-24 deposition. |
4302856.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.