Information card for entry 7134311

Structure parameters

• 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 ų
• 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