Information card for entry 7250046

Structure parameters

• Formula: C70.2 H68.2 Cl6.6 N15 O4
• Calculated formula: C69 H67 Cl3 N15 O4
• 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: 14.2295 ± 0.0003 Å
• b: 15.4768 ± 0.0003 Å
• c: 17.3417 ± 0.0004 Å
• α: 70.136 ± 0.002°
• β: 79.294 ± 0.002°
• γ: 85.33 ± 0.002°
• Cell volume: 3528.67 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1149
• Residual factor for significantly intense reflections: 0.0881
• Weighted residual factors for significantly intense reflections: 0.2705
• Weighted residual factors for all reflections included in the refinement: 0.2954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.3405 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No