Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7027193
Preview
| Coordinates | 7027193.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | TriBr |
|---|---|
| Chemical name | 1,3,5-Tris(bromomethyl)-2,4,6-triethylbenzene |
| Formula | C15 H21 Br3 |
| Calculated formula | C15 H21 Br3 |
| SMILES | c1(CBr)c(CC)c(c(CC)c(c1CC)CBr)CBr |
| Title of publication | Co-ordination chemistry of CuI with 1,3,5-tris[bis(pyridin-2-ylmethyl)aminomethyl]-2,4,6-triethylbenzene, a conformationally constrained trinucleating ligand |
| Authors of publication | Walsdorff, Christian; Park, Sunyoung; Kim, Jeongho; Heo, Jungseok; Park, Ki-Min; Oh, Jinho; Kim, Kimoon |
| Journal of publication | Journal of the Chemical Society, Dalton Transactions |
| Year of publication | 1999 |
| Journal issue | 6 |
| Pages of publication | 923 |
| a | 16.5648 ± 0.0011 Å |
| b | 16.5648 ± 0.0011 Å |
| c | 5.3351 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 1267.78 ± 0.15 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 146 |
| Hermann-Mauguin space group symbol | R 3 :H |
| Hall space group symbol | R 3 |
| Residual factor for all reflections | 0.029 |
| Residual factor for significantly intense reflections | 0.0282 |
| Weighted residual factors for significantly intense reflections | 0.0678 |
| Weighted residual factors for all reflections included in the refinement | 0.0689 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301848 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
7027193.cif |
| 179977 | 2016-03-25 | cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/71. |
7027193.cif |
| 95130 | 2014-01-28 | cif/ Adding structures of 7027188, 7027189, 7027190, 7027191, 7027192, 7027193 via cif-deposit CGI script. |
7027193.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.