Information card for entry 4126634

Structure parameters

• Formula: C12 H16 Cl3 N O2
• Calculated formula: C12 H16 Cl2.999 N O2
• Title of publication: Unusual Long-Range Ordering Incommensurate Structural Modulations in an Organic Molecular Ferroelectric.
• Authors of publication: Sun, Zhihua; Li, Jian; Ji, Chengmin; Sun, Junliang; Hong, Maochun; Luo, Junhua
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 19.425 ± 0.004 Å
• b: 18.198 ± 0.004 Å
• c: 8.8148 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3116 ± 1.1 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0808
• Residual factor for significantly intense reflections: 0.0721
• Weighted residual factors for significantly intense reflections: 0.1763
• Weighted residual factors for all reflections included in the refinement: 0.1836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No