Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1550724
Preview
Coordinates | 1550724.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C34 H24 O2 |
---|---|
Calculated formula | C34 H24 O2 |
SMILES | C(#Cc1ccccc1)C1(c2cc3ccccc3cc2C(C#C)(c2cc3ccccc3cc12)OC)OC |
Title of publication | Davydov splitting and singlet fission in excitonically coupled pentacene dimers |
Authors of publication | Basel, Bettina Sabine; Hetzer, Constantin; Zirzlmeier, Johannes; Thiel, Dominik; Guldi, Rebecca; Hampel, Frank; Kahnt, Axel; Clark, Timothy; Guldi, Dirk Michael; Tykwinski, Rik R. |
Journal of publication | Chemical Science |
Year of publication | 2019 |
a | 12.2752 ± 0.0002 Å |
b | 12.07696 ± 0.00018 Å |
c | 17.4177 ± 0.0003 Å |
α | 90° |
β | 105.241 ± 0.0018° |
γ | 90° |
Cell volume | 2491.31 ± 0.07 Å3 |
Cell temperature | 173 ± 0.1 K |
Ambient diffraction temperature | 173 ± 0.1 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 | 0.0654 |
Residual factor for significantly intense reflections | 0.0507 |
Weighted residual factors for significantly intense reflections | 0.1374 |
Weighted residual factors for all reflections included in the refinement | 0.1488 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
214028 (current) | 2019-03-07 | cif/ Adding structures of 1550721, 1550722, 1550723, 1550724 via cif-deposit CGI script. |
1550724.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.