Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4129554
Preview
| Coordinates | 4129554.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C9 H10 I2 |
|---|---|
| Calculated formula | C9 H10 I2 |
| SMILES | Ic1c(c(I)c(cc1C)C)C |
| Title of publication | Collective In-Plane Molecular Rotator Based on Dibromoiodomesitylene π-Stacks. |
| Authors of publication | Ichikawa, Jun-ichi; Hoshino, Norihisa; Takeda, Takashi; Akutagawa, Tomoyuki |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 40 |
| Pages of publication | 13155 - 13160 |
| a | 8.4062 Å |
| b | 6.9907 Å |
| c | 18.0839 Å |
| α | 90° |
| β | 103.591° |
| γ | 90° |
| Cell volume | 1032.95 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 3 |
| 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 | 0.0701 |
| Residual factor for significantly intense reflections | 0.0593 |
| Weighted residual factors for significantly intense reflections | 0.1415 |
| Weighted residual factors for all reflections included in the refinement | 0.179 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.129 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 240251 (current) | 2019-11-25 | cif/ Adding structures of 4129553, 4129554 via cif-deposit CGI script. |
4129554.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.