Information card for entry 4002752

Structure parameters

• Common name: dipropylammonium trichloroacetate
• Formula: C8 H16 Cl3 N O2
• Calculated formula: C8 H16 Cl3 N O2
• SMILES: ClC(Cl)(Cl)C(=O)[O-].[NH2+](CCC)CCC
• Title of publication: Exceptional Three-Level Switching Behaviors of Quadratic Nonlinear Optical Properties in a Tristable Molecule-Based Dielectric
• Authors of publication: Ji, Chengmin; Wang, Sasa; Liu, Sijie; Sun, Zhihua; Zhang, Jing; Li, Lina; Luo, Junhua
• Journal of publication: Chemistry of Materials
• Year of publication: 2017
• Journal volume: 29
• Journal issue: 7
• Pages of publication: 3251
• a: 8.6082 ± 0.0001 Å
• b: 16.554 ± 0.0003 Å
• c: 17.9068 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2551.72 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.1206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No