Information card for entry 1566624

Structure parameters

• Common name: 1,4-bis(pentafuluoropentyl)benzene
• Formula: C16 H16 F10 O2
• Calculated formula: C16 H16 F10 O2
• SMILES: c1(ccc(cc1)OCCCC(C(F)(F)F)(F)F)OCCCC(C(F)(F)F)(F)F
• 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: 11.164 ± 0.003 Å
• b: 5.0419 ± 0.0008 Å
• c: 15.9267 ± 0.0017 Å
• α: 90°
• β: 91.317 ± 0.007°
• γ: 90°
• Cell volume: 896.2 ± 0.3 ų
• Cell temperature: 138 K
• Ambient diffraction temperature: 138 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0882
• Residual factor for significantly intense reflections: 0.0785
• Weighted residual factors for significantly intense reflections: 0.234
• Weighted residual factors for all reflections included in the refinement: 0.2479
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No