Information card for entry 4122142

Structure parameters

• Formula: C24 H44 B F4 N O6
• Calculated formula: C24 H44 B F4 N O6
• Title of publication: Solid State Molecular Dynamic Investigation of An Inclusion Ferroelectric: [(2,6-Diisopropylanilinium)([18]crown-6)]BF4.
• Authors of publication: Ye, Heng-Yun; Li, Shen-Hui; Zhang, Yi; Zhou, Lei; Deng, Feng; Xiong, Ren-Gen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 28
• Pages of publication: 10033 - 10040
• a: 16.868 ± 0.005 Å
• b: 17.468 ± 0.005 Å
• c: 18.823 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5546 ± 3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0986
• Residual factor for significantly intense reflections: 0.0777
• Weighted residual factors for significantly intense reflections: 0.1651
• Weighted residual factors for all reflections included in the refinement: 0.1763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No