Information card for entry 7120405

Structure parameters

• Common name: pillar[5]arene_hexadecane
• Formula: C63.52 H86.98 Cl3 O10
• Calculated formula: C63.52 H86.98 Cl3 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: 12.3726 ± 0.0009 Å
• b: 32.286 ± 0.002 Å
• c: 31.31 ± 0.002 Å
• α: 90°
• β: 95.977 ± 0.002°
• γ: 90°
• Cell volume: 12439.2 ± 1.4 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0982
• Residual factor for significantly intense reflections: 0.0803
• Weighted residual factors for significantly intense reflections: 0.2081
• Weighted residual factors for all reflections included in the refinement: 0.2327
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No