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Information card for entry 7134311
Preview
| Coordinates | 7134311.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | T-Br in manuscript |
|---|---|
| Formula | C48 H16 Br8 |
| Calculated formula | C48 H16 Br8 |
| Title of publication | Octacyano-substituted tridecacyclene: A non-benzenoid cyanocarbon with low-lying LUMO and multistage redox properties |
| Authors of publication | Misselwitz, Erik; Spengler, Jonas; Rominger, Frank -; Kivala, Milan |
| Journal of publication | Chemical Communications |
| Year of publication | 2025 |
| a | 17.889 ± 0.002 Å |
| b | 18.24 ± 0.002 Å |
| c | 20.214 ± 0.003 Å |
| α | 90.963 ± 0.011° |
| β | 115.553 ± 0.009° |
| γ | 101.147 ± 0.01° |
| Cell volume | 5800.8 ± 1.4 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.1364 |
| Residual factor for significantly intense reflections | 0.0923 |
| Weighted residual factors for significantly intense reflections | 0.2044 |
| Weighted residual factors for all reflections included in the refinement | 0.2349 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 298350 (current) | 2025-03-11 | cif/ Adding structures of 7134311 via cif-deposit CGI script. |
7134311.cif |
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