Information card for entry 7130966

Structure parameters

• Formula: C146 H119 F36 N13 O2 P6
• Calculated formula: C132 H98 F36 N6 O2 P6
• Title of publication: A tetraphenylethene-based hexacationic molecular cage with an open cavity
• Authors of publication: Cao, Fan; Duan, Honghong; Li, Qingfang; Cao, Liping
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 48.4768 ± 0.0018 Å
• b: 17.0639 ± 0.0007 Å
• c: 16.775 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13876.3 ± 1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0974
• Residual factor for significantly intense reflections: 0.091
• Weighted residual factors for significantly intense reflections: 0.1862
• Weighted residual factors for all reflections included in the refinement: 0.1891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No