Information card for entry 4125231

Structure parameters

• Formula: C20 H20 Cl2 D2 N2 O4
• Calculated formula: C20 H20 Cl2 D2 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: 9.086 ± 0.006 Å
• b: 11.473 ± 0.008 Å
• c: 19.916 ± 0.013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2076 ± 2 ų
• Cell temperature: 343 ± 2 K
• Ambient diffraction temperature: 343 ± 2 K
• Number of distinct elements: 6
• 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: 0.1325
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.145
• Weighted residual factors for all reflections included in the refinement: 0.1804
• Goodness-of-fit parameter for all reflections included in the refinement: 0.822
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No