Information card for entry 4108423

Structure parameters

• Formula: C36 H20 Cl4 N6 O8
• Calculated formula: C36 H20 Cl4 N6 O8
• SMILES: ClC1=C([O-])C(=O)C(=C(O)C1=O)Cl.ClC1=C([O-])C(=O)C(=C(O)C1=O)Cl.n1c(c(nc(c1c1ncccc1)c1[nH+]cccc1)c1[nH+]cccc1)c1ncccc1
• Title of publication: Proton Dynamics and Room-Temperature Ferroelectricity in Anilate Salts with a Proton Sponge
• Authors of publication: Sachio Horiuchi; Reiji Kumai; Yusuke Tokunaga; Yoshinori Tokura
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 13382 - 13391
• a: 22.198 ± 0.0011 Å
• b: 10.1502 ± 0.0004 Å
• c: 14.5046 ± 0.0008 Å
• α: 90°
• β: 101.341 ± 0.003°
• γ: 90°
• Cell volume: 3204.3 ± 0.3 ų
• Cell temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for significantly intense reflections: 0.0215
• Weighted residual factors for all reflections included in the refinement: 0.0243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.6877 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No