Information card for entry 4509943

Structure parameters

• Formula: C8 H6 Br4 O6
• Calculated formula: C8 H6 Br4 O6
• SMILES: Brc1c(C(=O)O)c(Br)c(Br)c(C(=O)O)c1Br.O.O
• Title of publication: Tetrabromoterepthalic Acid in Designing Co-crystals and Salts: Modification of Optical Properties and Schottky Barrier Effect
• Authors of publication: Dey, Sanjoy Kumar; Saha, Rajat; Biswas, Susobhan; Layek, Animesh; Middya, Somnath; Steele, Ian M.; Fleck, Michel; Ray, Partha Pratim; Kumar, Sanjay
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 1
• Pages of publication: 207
• a: 5.8277 ± 0.0006 Å
• b: 14.727 ± 0.002 Å
• c: 16.5226 ± 0.0019 Å
• α: 90°
• β: 97.177 ± 0.005°
• γ: 90°
• Cell volume: 1406.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.1878
• Residual factor for significantly intense reflections: 0.0772
• Weighted residual factors for significantly intense reflections: 0.1562
• Weighted residual factors for all reflections included in the refinement: 0.1835
• Goodness-of-fit parameter for all reflections included in the refinement: 0.81
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No