Information card for entry 4119483

Structure parameters

• Formula: C20 H12 Cl2 N4 O4
• Calculated formula: C20 H12 Cl2 N4 O4
• SMILES: c1(c2cccc[nH+]2)nccnc1c1cccc[nH+]1.C1(=C(C(=O)C(=C(C1=O)Cl)[O-])Cl)[O-]
• Title of publication: High-Temperature and Pressure-Induced Ferroelectricity in Hydrogen-Bonded Supramolecular Crystals of Anilic Acids and 2,3-Di(2-pyridinyl)pyrazine
• Authors of publication: Sachio Horiuchi; Reiji Kumai; Yoshinori Tokura
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 4492 - 4500
• a: 11.459 ± 0.008 Å
• b: 9.245 ± 0.006 Å
• c: 18.441 ± 0.01 Å
• α: 90°
• β: 101.68 ± 0.011°
• γ: 90°
• Cell volume: 1913 ± 2 ų
• Cell temperature: 410 ± 1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for all reflections included in the refinement: 0.0404
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.6876 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No