Information card for entry 4519395

Structure parameters

• Formula: C51 H45 N Si2
• Calculated formula: C51 H45 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: 11.0371 ± 0.0006 Å
• b: 13.4132 ± 0.0007 Å
• c: 15.606 ± 0.0009 Å
• α: 70.893 ± 0.002°
• β: 73.798 ± 0.002°
• γ: 74.546 ± 0.002°
• Cell volume: 2057 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0414
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No