Information card for entry 4519394

Structure parameters

• Formula: C60 H40 B Cl2 F4 N
• Calculated formula: C60 H40 B Cl2 F4 N
• SMILES: [n+]12cccc3c(c(c4cc5c(c(c6ccccc6c5c(c4c13)c(c2c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.[B](F)(F)(F)[F-].C(Cl)Cl
• Title of publication: Computational, Mechanistic, and Experimental Insights into Regioselective Catalytic C-C Bond Activation in Linear 1-Aza-[3]triphenylene.
• Authors of publication: Ulč, Jan; Asanuma, Yuya; Moss, Robert; Manca, Gabriele; Císařová, Ivana; Kotora, Martin
• Journal of publication: ACS omega
• Year of publication: 2022
• Journal volume: 7
• Journal issue: 10
• Pages of publication: 8665 - 8674
• a: 8.5453 ± 0.0003 Å
• b: 22.0815 ± 0.0007 Å
• c: 24.6638 ± 0.0008 Å
• α: 90°
• β: 97.013 ± 0.001°
• γ: 90°
• Cell volume: 4619.1 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.0436
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No