Information card for entry 4125234

Structure parameters

• Formula: C20 H22 Cl2 N2 O4
• Calculated formula: C20 H22 Cl2 N2 O4
• Title of publication: Above Room Temperature Organic Ferroelectrics: Diprotonated 1,4-Diazabicyclo[2.2.2]octane Shifts between Two 2-Chlorobenzoates.
• Authors of publication: Yao, Zi-Shuo; Yamamoto, Kaoru; Cai, Hong-Ling; Takahashi, Kazuyuki; Sato, Osamu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 37
• Pages of publication: 12005 - 12008
• a: 9.083 ± 0.007 Å
• b: 11.433 ± 0.009 Å
• c: 19.797 ± 0.018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2056 ± 3 ų
• Cell temperature: 338 ± 2 K
• Ambient diffraction temperature: 338 ± 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: 0.1198
• Residual factor for significantly intense reflections: 0.0701
• Weighted residual factors for significantly intense reflections: 0.1754
• Weighted residual factors for all reflections included in the refinement: 0.2032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No