Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1507399
Preview
| Coordinates | 1507399.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C74 H54 O2 |
|---|---|
| Calculated formula | C74 H54 O2 |
| Title of publication | Efficient synthesis of a novel, twisted and stable, electroluminescent "twistacene". |
| Authors of publication | Duong, Hieu M.; Bendikov, Michael; Steiger, Daniel; Zhang, Qichun; Sonmez, Gursel; Yamada, Jeffrey; Wudl, Fred |
| Journal of publication | Organic letters |
| Year of publication | 2003 |
| Journal volume | 5 |
| Journal issue | 23 |
| Pages of publication | 4433 - 4436 |
| a | 13.153 ± 0.002 Å |
| b | 15.005 ± 0.003 Å |
| c | 14.196 ± 0.003 Å |
| α | 90° |
| β | 110.845 ± 0.004° |
| γ | 90° |
| Cell volume | 2618.4 ± 0.9 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.2848 |
| Residual factor for significantly intense reflections | 0.102 |
| Weighted residual factors for significantly intense reflections | 0.2564 |
| Weighted residual factors for all reflections included in the refinement | 0.3759 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.992 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1507399.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1507399.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1507399.cif |
| 53892 | 2012-04-20 | cif/ Adding structures of 1507399 via cif-deposit CGI script. |
1507399.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.