Information card for entry 7133955

Structure parameters

• Common name: tetra-tert-butyl-N,N-diphenylethyl-opp-dioxadiaza[8]circulene
• Chemical name: tetra-tert-butyl-N,N-diphenylethyldioxadiaza[8]circulene
• Formula: C56 H58 N2 O2
• Calculated formula: C56 H58 N2 O2
• Title of publication: Synthesis of substituent-free dioxadiaza[8]circulene to investigate intermolecular interactions and photophysical properties
• Authors of publication: Nakagawa, Aoi; Ota, Wataru; Ehara, Takumi; Matsuo, Yusuke; Miyata, Kiyoshi; Onda, Ken; Sato, Tohru; Seki, Shu; Tanaka, Takayuki
• Journal of publication: Chemical Communications
• Year of publication: 2024
• a: 11.8608 ± 0.0001 Å
• b: 13.4284 ± 0.0001 Å
• c: 27.874 ± 0.0001 Å
• α: 90°
• β: 90.771 ± 0.001°
• γ: 90°
• Cell volume: 4439.13 ± 0.05 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1348
• Weighted residual factors for all reflections included in the refinement: 0.1366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No