Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1544768
Preview
| Coordinates | 1544768.cif |
|---|---|
| Structure factors | 1544768.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 3-Methyl-4,5,6,7,8,9-hexahydrocycloocta[d][1,2,3]selenadiazol]-3-ium iodide triiodide (3/2/1) |
|---|---|
| Formula | C27 H45 I5 N6 Se3 |
| Calculated formula | C27 H45 I5 N6 Se3 |
| SMILES | [se]1n[n+](c2CCCCCCc12)C.[se]1n[n+](c2CCCCCCc12)C.[se]1n[n+](c2CCCCCCc12)C.I[I-]I.[I-].[I-] |
| Title of publication | 3-Methyl-4,5,6,7,8,9-hexahydrocycloocta[<i>d</i>][1,2,3]selenadiazol]-3-ium iodide triiodide (3/2/1) |
| Authors of publication | Schollmeyer, Dieter; Detert, Heiner |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 12 |
| Pages of publication | x161950 |
| a | 7.2438 ± 0.0004 Å |
| b | 13.998 ± 0.0008 Å |
| c | 20.1035 ± 0.0011 Å |
| α | 81.913 ± 0.002° |
| β | 86.409 ± 0.002° |
| γ | 78.801 ± 0.002° |
| Cell volume | 1978.46 ± 0.19 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0668 |
| Residual factor for significantly intense reflections | 0.0569 |
| Weighted residual factors for significantly intense reflections | 0.144 |
| Weighted residual factors for all reflections included in the refinement | 0.1486 |
| 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 | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 189039 (current) | 2016-12-10 | cif/ hkl/ Adding structures of 1544768 via cif-deposit CGI script. |
1544768.cif 1544768.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.