Information card for entry 1566628

Structure parameters

• Common name: C85H80O10F50(C5H12)1.13
• Formula: C90.65 H93.56 F50 O10
• Calculated formula: C90.65 H93.56 F50 O10
• Title of publication: State- and water repellency-controllable molecular glass of pillar[5]arenes with fluoroalkyl groups by guest vapors
• Authors of publication: Onishi, Katsuto; Ohtani, Shunsuke; Kato, Kenichi; Fa, Shixin; Sakata, Yoko; Akine, Shigehisa; Ogasawara, Moe; Asakawa, Hitoshi; Nagano, Shusaku; Takashima, Yoshinori; Mizuno, Motohiro; Ogoshi, Tomoki
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 22.9793 ± 0.0016 Å
• b: 21.8597 ± 0.0016 Å
• c: 40.474 ± 0.003 Å
• α: 90°
• β: 102.22 ± 0.003°
• γ: 90°
• Cell volume: 19870 ± 2 ų
• Cell temperature: 105 K
• Ambient diffraction temperature: 105 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1222
• Residual factor for significantly intense reflections: 0.0996
• Weighted residual factors for significantly intense reflections: 0.2777
• Weighted residual factors for all reflections included in the refinement: 0.3055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No