Information card for entry 4519396

Structure parameters

• Formula: C52 H47 Cl2 N Si2
• Calculated formula: C52 H47 Cl2 N Si2
• 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: 8.2706 ± 0.0003 Å
• b: 34.0842 ± 0.0013 Å
• c: 15.5666 ± 0.0005 Å
• α: 90°
• β: 94.273 ± 0.002°
• γ: 90°
• Cell volume: 4376 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0692
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1406
• Weighted residual factors for all reflections included in the refinement: 0.1454
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No