Information card for entry 4512309

Structure parameters

• Formula: C7 H5 I2 N O2
• Calculated formula: C7 H4 I2 N O2
• Title of publication: Halogen Bond as Controlling the Crystal Structure of 4-Amino-3,5-Dihalogenobenzoic Acid and Its Effect on the Positional Ordering/Disordering of Acid Protons
• Authors of publication: Ueda, Kouhei; Oguni, Masaharu; Asaji, Tetsuo
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 12
• Pages of publication: 6189
• a: 22.5957 ± 0.0007 Å
• b: 4.1172 ± 0.0001 Å
• c: 19.4964 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1813.77 ± 0.09 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 5
• Space group number: 53
• Hermann-Mauguin space group symbol: P m n a
• Hall space group symbol: -P 2ac 2
• Residual factor for significantly intense reflections: 0.0189
• Weighted residual factors for all reflections included in the refinement: 0.0413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.263
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No