Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1554211
Preview
| Coordinates | 1554211.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (benzo[ghi]perylene)3TCNQ |
|---|---|
| Formula | C78 H40 N4 |
| Calculated formula | C78 H40 N4 |
| Title of publication | Charge-transfer complexes based on C2v-symmetric benzo[ghi]perylene: comparison of their dynamic and electronic properties with those of D6h-symmetric coronene |
| Authors of publication | Yoshida, Yukihiro; Tango, Shunsuke; Isomura, Kazuhide; Nakamura, Yuto; Kishida, Hideo; Koretsune, Takashi; Sakata, Masafumi; Nakano, Yoshiaki; Yamochi, Hideki; Saito, Gunzi |
| Journal of publication | Materials Chemistry Frontiers |
| Year of publication | 2018 |
| Journal volume | 2 |
| Journal issue | 6 |
| Pages of publication | 1165 |
| a | 10.0725 ± 0.0014 Å |
| b | 10.8786 ± 0.0015 Å |
| c | 12.9332 ± 0.0018 Å |
| α | 113.11 ± 0.002° |
| β | 105.578 ± 0.002° |
| γ | 90.301 ± 0.002° |
| Cell volume | 1245.7 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0914 |
| Residual factor for significantly intense reflections | 0.049 |
| Weighted residual factors for significantly intense reflections | 0.1053 |
| Weighted residual factors for all reflections included in the refinement | 0.1189 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 237021 (current) | 2019-11-24 | cif/ Adding structures of 1554211 via cif-deposit CGI script. |
1554211.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.