Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4001951
Preview
Coordinates | 4001951.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | 10150 |
---|---|
Formula | C48 H40 |
Calculated formula | C48 H40 |
SMILES | c1(c2ccccc2c(c2c(c3ccccc3c(c12)c1cc(cc(c1)C)C)c1cc(cc(c1)C)C)c1ccc(cc1)C)c1ccc(cc1)C |
Title of publication | Rubrene-Based Single-Crystal Organic Semiconductors: Synthesis, Electronic Structure, and Charge-Transport Properties |
Authors of publication | McGarry, Kathryn A.; Xie, Wei; Sutton, Christopher; Risko, Chad; Wu, Yanfei; Young, Victor G.; Brédas, Jean-Luc; Frisbie, C. Daniel; Douglas, Christopher J. |
Journal of publication | Chemistry of Materials |
Year of publication | 2013 |
Journal volume | 25 |
Journal issue | 11 |
Pages of publication | 2254 |
a | 12.7495 ± 0.001 Å |
b | 9.4141 ± 0.0007 Å |
c | 14.5027 ± 0.0011 Å |
α | 90° |
β | 99.576 ± 0.002° |
γ | 90° |
Cell volume | 1716.4 ± 0.2 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 2 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0606 |
Residual factor for significantly intense reflections | 0.0431 |
Weighted residual factors for significantly intense reflections | 0.0958 |
Weighted residual factors for all reflections included in the refinement | 0.1051 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4001951.html
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.