Information card for entry 4110105

Structure parameters

• Common name: Phenazine-Bromanilicacid
• Chemical name: Phenazine-Bromanilicacid
• Formula: C18 H10 Br2 N2 O4
• Calculated formula: C18 H10 Br2 N2 O4
• SMILES: c12ccccc2nc2c(n1)cccc2.C1(=C(C(=O)C(=C(C1=O)O)Br)O)Br
• Title of publication: Structural Assignment of Polarization in Hydrogen-Bonded Supramolecular Ferroelectrics
• Authors of publication: Reiji Kumai; Sachio Horiuchi; Hajime Sagayama; Taka-hisa Arima; Masashi Watanabe; Yukio Noda; Yoshinori Tokura
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 12920 - 12921
• a: 12.386 ± 0.005 Å
• b: 3.908 ± 0.005 Å
• c: 17.433 ± 0.007 Å
• α: 90°
• β: 107.86 ± 0.03°
• γ: 90°
• Cell volume: 803.2 ± 1.1 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 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 all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation probe: neutron
• Diffraction radiation wavelength: 1.243 Å
• Diffraction radiation type: Neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No