Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4028004
Preview
| Coordinates | 4028004.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H27 Br Cl2 O8 |
|---|---|
| Calculated formula | C28 H27 Br Cl2 O8 |
| SMILES | Brc1c2cc(c(cc2c(c2cc(c(cc12)OC)OC)c1c(C(=O)O)cc(c(c1)OC)OC)OC)OC.C(Cl)Cl |
| Title of publication | Rearrangement of Cyclotriveratrylene (CTV) Diketone: 9,10-Diarylanthracenes with OLED Applications |
| Authors of publication | Samuel R. S. Sarsah; Marlon R. Lutz; Matthias Zeller; David S. Crumrine; Daniel P. Becker |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2013 |
| Journal volume | 78 |
| Pages of publication | 2051 - 2058 |
| a | 9.2842 ± 0.0019 Å |
| b | 12.395 ± 0.003 Å |
| c | 12.941 ± 0.003 Å |
| α | 86.217 ± 0.003° |
| β | 70.284 ± 0.003° |
| γ | 86.07 ± 0.003° |
| Cell volume | 1397.2 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0725 |
| Residual factor for significantly intense reflections | 0.0591 |
| Weighted residual factors for significantly intense reflections | 0.1601 |
| Weighted residual factors for all reflections included in the refinement | 0.1682 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4028004.cif |
| 178459 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/80. |
4028004.cif |
| 94055 | 2014-01-21 | cif/ Adding structures of 4028004 via cif-deposit CGI script. |
4028004.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.