Information card for entry 7233941

Structure parameters

• Chemical name: Betainium Chlorodifluoroacetate
• Formula: C7 H12 Cl F2 N O4
• Calculated formula: C7 H12 Cl F2 N O4
• SMILES: O=C(O)C[N+](C)(C)C.ClC(F)(F)C(=O)[O-]
• Title of publication: Exceptional dielectric performance induced by the stepwise reversible phase transitions of an organic crystal: betainium chlorodifluoroacetate
• Authors of publication: Zhihua Sun; Shuquan Zhang; Chengmin Ji; Tianliang Chen; Junhua Luo
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2014
• Journal volume: 2
• Pages of publication: 10337 - 10342
• a: 5.8555 ± 0.0005 Å
• b: 7.4803 ± 0.0006 Å
• c: 24.756 ± 0.002 Å
• α: 90°
• β: 97.081 ± 0.008°
• γ: 90°
• Cell volume: 1076.06 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0729
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No