Information card for entry 7250047

Structure parameters

• Formula: C146.2 H163.2 Cl21.6 N30 O6
• Calculated formula: C142 H158.999 Cl9 N30 O6
• Title of publication: Guest-adaptive hydrogen-bonded dimerization of a C3-symmetric tribenzotriquinacene molecular bowl
• Authors of publication: Yang, Tian-Shu; Duan, Xiao-Fang; Yin, Fan; Cai, Li-Xuan; Zhou, Li-Peng; Hu, Shao-Jun; Guo, Xiao-Qing; Sun, Qing-Fu
• Journal of publication: CrystEngComm
• Year of publication: 2025
• Journal volume: 27
• Journal issue: 13
• Pages of publication: 2025 - 2032
• a: 22.8874 ± 0.0011 Å
• b: 22.8874 ± 0.0011 Å
• c: 57.2 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 25949 ± 3 ų
• Cell temperature: 100.02 ± 0.1 K
• Ambient diffraction temperature: 100.02 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1723
• Residual factor for significantly intense reflections: 0.1446
• Weighted residual factors for significantly intense reflections: 0.3752
• Weighted residual factors for all reflections included in the refinement: 0.4041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.456
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No