Information card for entry 7200922

Structure parameters

• Formula: C18 H10 F2 N2 O4
• Calculated formula: C18 H10 F2 N2 O4
• SMILES: C1(=C(C(=O)C(=C(C1=O)O)F)O)F.c12c(cccc1)nc1c(n2)cccc1
• Title of publication: Proton-displacive ferroelectricity in neutral cocrystals of anilic acids with phenazine
• Authors of publication: Horiuchi, Sachio; Kumai, Reiji; Tokura, Yoshinori
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2009
• Journal volume: 19
• Journal issue: 25
• Pages of publication: 4421
• a: 12.318 ± 0.003 Å
• b: 3.8374 ± 0.0009 Å
• c: 16.385 ± 0.004 Å
• α: 90°
• β: 104.675 ± 0.002°
• γ: 90°
• Cell volume: 749.2 ± 0.3 ų
• Cell temperature: 293.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for all reflections included in the refinement: 0.0525
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No