Information card for entry 4125233

Structure parameters

• Formula: C20 H22 Cl2 N2 O4
• Calculated formula: C20 H22 Cl2 N2 O4
• SMILES: Clc1c(C(=O)[O-])cccc1.Clc1c(C(=O)[O-])cccc1.[NH+]12CC[NH+](CC1)CC2
• 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: 19.745 ± 0.005 Å
• b: 11.357 ± 0.003 Å
• c: 8.896 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1994.9 ± 0.8 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0327
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No