Information card for entry 7120404

Structure parameters

• Common name: pillar[5]arene octane solvate
• Formula: C63 H88 O10
• Calculated formula: C63 H88 O10
• Title of publication: Alkane-Length Sorting Using Activated Pillar[5]arene Crystals
• Authors of publication: Ogoshi, Tomoki; Sueto, Ryuta; Hamada, Yukie; Doitomi, Kazuki; Hirao, Hajime; Sakata, Yoko; Akine, Shigehisa; Kakuta, Takahiro; Yamagishi, Tada-aki
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 12.616 ± 0.002 Å
• b: 20.841 ± 0.003 Å
• c: 22.503 ± 0.004 Å
• α: 90°
• β: 92.589 ± 0.005°
• γ: 90°
• Cell volume: 5910.7 ± 1.6 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 3
• 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: 0.1287
• Residual factor for significantly intense reflections: 0.0828
• Weighted residual factors for significantly intense reflections: 0.1951
• Weighted residual factors for all reflections included in the refinement: 0.2452
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No