Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2244241
Preview
| Coordinates | 2244241.cif |
|---|---|
| Structure factors | 2244241.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>tert</i>-Butyl 3,6-diiodocarbazole-9-carboxylate |
|---|---|
| Formula | C17 H15 I2 N O2 |
| Calculated formula | C17 H15 I2 N O2 |
| SMILES | Ic1cc2c(n(C(=O)OC(C)(C)C)c3c2cc(I)cc3)cc1 |
| Title of publication | Crystal structure of <i>tert</i>-butyl 3,6-di-iodo-carbazole-9-carboxyl-ate. |
| Authors of publication | Sielaff, Elizabeth N.; Staples, Richard J.; Biros, Shannon M. |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | Pt 4 |
| Pages of publication | 345 - 348 |
| a | 6.9611 ± 0.0003 Å |
| b | 11.9737 ± 0.0005 Å |
| c | 12.0697 ± 0.0004 Å |
| α | 65.618 ± 0.004° |
| β | 78.588 ± 0.003° |
| γ | 74.826 ± 0.004° |
| Cell volume | 879.72 ± 0.07 Å3 |
| Cell temperature | 100 ± 0.14 K |
| Ambient diffraction temperature | 100 ± 0.14 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 | 0.0391 |
| Residual factor for significantly intense reflections | 0.0329 |
| Weighted residual factors for significantly intense reflections | 0.0869 |
| Weighted residual factors for all reflections included in the refinement | 0.0899 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 283595 (current) | 2023-05-06 | cif/ Updating files of 2244241 Original log message: Adding full bibliography for 2244241.cif. |
2244241.cif 2244241.hkl |
| 281911 | 2023-03-16 | cif/ hkl/ Adding structures of 2244241 via cif-deposit CGI script. |
2244241.cif 2244241.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.