Information card for entry 4507877

Structure parameters

• Formula: C64 H108 Cl16 K4 O40
• Calculated formula: C64 H108 Cl16 K4 O40
• Title of publication: Phase Transition Triggered by Ordering of Unique Pendulum-Like Motions in a Supramolecular Complex: Potassium Hydrogen Bis(dichloroacetate)-18-Crown-6
• Authors of publication: Li, Shigeng; Luo, Junhua; Sun, Zhihua; Zhang, Shuquan; Li, Lina; Shi, Xiaojun; Hong, Maochun
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 6
• Pages of publication: 2675
• a: 28.521 ± 0.015 Å
• b: 17.446 ± 0.007 Å
• c: 22.87 ± 0.011 Å
• α: 90°
• β: 118.084 ± 0.007°
• γ: 90°
• Cell volume: 10040 ± 8 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1275
• Residual factor for significantly intense reflections: 0.089
• Weighted residual factors for significantly intense reflections: 0.2748
• Weighted residual factors for all reflections included in the refinement: 0.3172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No