Information card for entry 4129549

Structure parameters

• Formula: C18 H38 Cl N O10
• Calculated formula: C18 H38 Cl N O10
• SMILES: Cl(=O)(=O)(=O)[O-].C1(CCCCC1)[NH3+].O1CCOCCOCCOCCOCCOCC1
• 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: 13.2727 ± 0.0006 Å
• b: 12.2599 ± 0.0006 Å
• c: 14.2024 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2311.04 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0675
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No