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Information card for entry 4003625
Preview
| Coordinates | 4003625.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C132 H158 N2 O6 |
|---|---|
| Calculated formula | C132 H158 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 | 14.8795 ± 0.0004 Å |
| b | 15.7293 ± 0.0004 Å |
| c | 15.7945 ± 0.0004 Å |
| α | 71.769 ± 0.001° |
| β | 62.062 ± 0.001° |
| γ | 87.071 ± 0.001° |
| Cell volume | 3081.71 ± 0.14 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0804 |
| Residual factor for significantly intense reflections | 0.0734 |
| Weighted residual factors for significantly intense reflections | 0.1925 |
| Weighted residual factors for all reflections included in the refinement | 0.1985 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301811 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/00/ Each referenced PubChem compound corresponds to the full crystal structure. |
4003625.cif |
| 254238 | 2020-07-14 | cif/ Adding structures of 4003625 via cif-deposit CGI script. |
4003625.cif |
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Users of the data should acknowledge the original authors of the
structural data.