Information card for entry 7234281

Structure parameters

• Chemical name: Tri-n-butylammonium Trichloroacetate
• Formula: C14 H28 Cl3 N O2
• Calculated formula: C14 H28 Cl3 N O2
• Title of publication: Order-disorder phase transition coupled with torsion in tri-n-butylammonium trichloroacetate (TBAT)
• Authors of publication: Muhammad Adnan Asghar; Chengmin Ji; Yuelan Zhou; Zhihua Sun; Tariq Khan; Shuquan Zhang; Sangen Zhao; Junhua Luo
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2015
• Journal volume: 3
• Pages of publication: 6053 - 6057
• a: 9.6704 ± 0.0003 Å
• b: 10.5407 ± 0.0004 Å
• c: 19.7334 ± 0.0009 Å
• α: 98.677 ± 0.004°
• β: 101.665 ± 0.004°
• γ: 98.35 ± 0.003°
• Cell volume: 1915.04 ± 0.14 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0793
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1657
• Weighted residual factors for all reflections included in the refinement: 0.1813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No