Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2242149
Preview
| Coordinates | 2242149.cif |
|---|---|
| Structure factors | 2242149.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1,4,8,11-Tetraazoniacyclotetradecane bis(dichromate) monohydrate |
|---|---|
| Formula | C10 H30 Cr4 N4 O15 |
| Calculated formula | C10 H30 Cr4 N4 O15 |
| SMILES | C1[NH2+]CCC[NH2+]CC[NH2+]CCC[NH2+]C1.O([Cr](=O)(=O)[O-])[Cr](=O)(=O)[O-].O([Cr](=O)(=O)[O-])[Cr](=O)(=O)[O-].O |
| Title of publication | Crystal structure of 1,4,8,11-tetraazoniacyclotetradecane bis(dichromate) monohydrate from synchrotron data |
| Authors of publication | Moon, Dohyun; Choi, Jong-Ha |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 5 |
| Pages of publication | 755 - 758 |
| a | 10.428 ± 0.002 Å |
| b | 13.961 ± 0.002 Å |
| c | 15.49 ± 0.002 Å |
| α | 90° |
| β | 94.671 ± 0.003° |
| γ | 90° |
| Cell volume | 2247.6 ± 0.6 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0434 |
| Residual factor for significantly intense reflections | 0.0382 |
| Weighted residual factors for significantly intense reflections | 0.1201 |
| Weighted residual factors for all reflections included in the refinement | 0.1237 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| Diffraction radiation wavelength | 0.61 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242149.cif 2242149.hkl |
| 199124 | 2017-07-25 | cif/ hkl/ Adding structures of 2242149 via cif-deposit CGI script. |
2242149.cif 2242149.hkl |
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.