Information card for entry 7233780

Structure parameters

• Common name: N-Isopropylbenzylammonium Dichloroacetate
• Formula: C12 H17 Cl2 N O2
• Calculated formula: C12 H17 Cl2 N O2
• SMILES: ClC(Cl)C(=O)[O-].[NH2+](Cc1ccccc1)C(C)C
• Title of publication: Switchable dielectric behaviour associated with above room-temperature phase transition in N-isopropylbenzylammonium dichloroacetate (N-IPBADC)
• Authors of publication: Chengmin Ji; Zhihua Sun; Shu-Quan Zhang; Tianliang Chen; Pan Zhou; Yuanyuan Tang; Sangen Zhao; Junhua Luo
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2014
• Journal volume: 2
• Pages of publication: 6134 - 6139
• a: 9.7856 ± 0.0005 Å
• b: 8.6119 ± 0.0003 Å
• c: 17.6992 ± 0.0011 Å
• α: 90°
• β: 106.549 ± 0.005°
• γ: 90°
• Cell volume: 1429.77 ± 0.13 ų
• Cell temperature: 343 ± 2 K
• Ambient diffraction temperature: 343 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.106
• Residual factor for significantly intense reflections: 0.0824
• Weighted residual factors for significantly intense reflections: 0.2368
• Weighted residual factors for all reflections included in the refinement: 0.2664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No