Information card for entry 7133956

Structure parameters

• Common name: tetra-tert-butyl-opp-dioxadiaza[8]circulene
• Chemical name: tetra-tert-butyldioxadiaza[8]circulene
• Formula: C62 H86 N2 O7.5
• Calculated formula: C48 H58 N2 O4
• 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: 10.2049 ± 0.0001 Å
• b: 16.5666 ± 0.0003 Å
• c: 17.5296 ± 0.0002 Å
• α: 109.901 ± 0.002°
• β: 90.1 ± 0.001°
• γ: 106.501 ± 0.002°
• Cell volume: 2655.85 ± 0.08 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93.15 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: 0.0633
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1682
• Weighted residual factors for all reflections included in the refinement: 0.1724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0369
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No