Information card for entry 4129550

Structure parameters

• Formula: C18 H38 B F4 N O6
• Calculated formula: C18 H38 B F4 N O6
• SMILES: C1(CCCCC1)[NH3+].O1CCOCCOCCOCCOCCOCC1.[B](F)(F)(F)[F-]
• Title of publication: Unusual High-Temperature Reversible Phase-Transition Behavior, Structures, and Dielectric-Ferroelectric Properties of Two New Crown Ether Clathrates.
• Authors of publication: Tang, Yun-Zhi; Yu, Yin-Mei; Xiong, Jian-Bo; Tan, Yu-Hui; Wen, He-Rui
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 41
• Pages of publication: 13345 - 13351
• a: 13.381 ± 0.003 Å
• b: 12.051 ± 0.002 Å
• c: 14.234 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2295.3 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0909
• Residual factor for significantly intense reflections: 0.0706
• Weighted residual factors for significantly intense reflections: 0.1778
• Weighted residual factors for all reflections included in the refinement: 0.1923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No