Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2243887
Preview
| Coordinates | 2243887.cif |
|---|---|
| Structure factors | 2243887.hkl |
| Original IUCr paper | HTML |
| Chemical name | Tris(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-<i>a</i>]azepin-1-ium) tri-μ~2~-iodido-bis[triiodidobismuth(III)] |
|---|---|
| Formula | C27 H51 Bi2 I9 N6 |
| Calculated formula | C27 H51 Bi2 I9 N6 |
| Title of publication | Crystal structure of (C~9~H~17~N~2~)~3~[Bi~2~I~9~] |
| Authors of publication | James, Zoe; Cai, Yunhe; Vaqueiro, Paz |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 9 |
| a | 19.259 ± 0.0009 Å |
| b | 12.5734 ± 0.0003 Å |
| c | 21.6767 ± 0.0009 Å |
| α | 90° |
| β | 115.861 ± 0.005° |
| γ | 90° |
| Cell volume | 4723.4 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0537 |
| Residual factor for significantly intense reflections | 0.0359 |
| Weighted residual factors for significantly intense reflections | 0.0795 |
| Weighted residual factors for all reflections included in the refinement | 0.0858 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 267990 (current) | 2021-08-07 | cif/ hkl/ Adding structures of 2243887 via cif-deposit CGI script. |
2243887.cif 2243887.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.