Information card for entry 4108421

Structure parameters

• Formula: C36 H20 Br4 N6 O8
• Calculated formula: C36 H20 Br4 N6 O8
• SMILES: BrC1=C([O-])C(=O)C(=C(O)C1=O)Br.BrC1=C([O-])C(=O)C(=C(O)C1=O)Br.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: 22.3407 ± 0.0007 Å
• b: 10.1916 ± 0.0003 Å
• c: 14.7991 ± 0.0009 Å
• α: 90°
• β: 100.743 ± 0.003°
• γ: 90°
• Cell volume: 3310.5 ± 0.2 ų
• Cell temperature: 200 ± 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: 0.024
• Weighted residual factors for all reflections included in the refinement: 0.0305
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.9979 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No