Information card for entry 4509944

Structure parameters

• Formula: C20 H14 Br4 N6 O6
• Calculated formula: C20 H14 Br4 N6 O6
• SMILES: c1(c(c(C(=O)O)c(c(c1C(=O)O)Br)Br)Br)Br.c1cccc(n1)c1nnc(c2ccccn2)nn1.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: 8.4983 ± 0.0005 Å
• b: 8.7073 ± 0.0004 Å
• c: 9.9547 ± 0.0005 Å
• α: 92.062 ± 0.002°
• β: 112.55 ± 0.003°
• γ: 114.459 ± 0.002°
• Cell volume: 602.4 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0603
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No