Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4003623
Preview
| Coordinates | 4003623.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C111 H116 Cl6 N2 O6 |
|---|---|
| Calculated formula | C111 H116 Cl6 N2 O6 |
| Title of publication | 1-Mono- and 1,7-Disubstituted Perylene Bisimide Dyes with Voluminous Groups at Bay Positions: In Search for Highly Effective Solid-State Fluorescence Materials |
| Authors of publication | Stolte, Matthias; Schembri, Tim; Süß, Jasmin; Schmidt, David; Krause, Ana-Maria; Vysotsky, Myroslav O.; Würthner, Frank |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2020 |
| a | 13.9195 ± 0.0004 Å |
| b | 22.9952 ± 0.0007 Å |
| c | 15.6794 ± 0.0005 Å |
| α | 90° |
| β | 111.624 ± 0.002° |
| γ | 90° |
| Cell volume | 4665.5 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.115 |
| Residual factor for significantly intense reflections | 0.0831 |
| Weighted residual factors for significantly intense reflections | 0.2222 |
| Weighted residual factors for all reflections included in the refinement | 0.2442 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 254236 (current) | 2020-07-14 | cif/ Adding structures of 4003623 via cif-deposit CGI script. |
4003623.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.