Information card for entry 7212033

Structure parameters

• Formula: C39 H54 F N O5
• Calculated formula: C39 H54 F N O5
• SMILES: Fc1cc(N)ccc1.O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@H](C)CCC(=O)O)C)C.c1cccc2c1CC=C2
• Title of publication: Selective guest retention in thermal guest-release process in sandwich-type inclusion crystal of cholic acid
• Authors of publication: Nakano, Kazunori; Akita, Shigendo; Murai, Taketoshi; Liu, Wen-Tzu; Hisaki, Ichiro; Tohnai, Norimitsu; Miyata, Mikiji
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 5
• Pages of publication: 1461
• a: 14.8259 ± 0.0005 Å
• b: 7.8389 ± 0.0002 Å
• c: 16.1032 ± 0.0005 Å
• α: 90°
• β: 108.651 ± 0.0016°
• γ: 90°
• Cell volume: 1773.21 ± 0.09 ų
• Cell temperature: 273.1 K
• Ambient diffraction temperature: 273 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for all reflections included in the refinement: 0.1922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No