Information card for entry 4509945

Structure parameters

• Formula: C18 H10 Br4 I2 N2 O4
• Calculated formula: C18 H10 Br4 I2 N2 O4
• SMILES: c1(c(c(C(=O)O)c(c(c1C(=O)O)Br)Br)Br)Br.Ic1cnccc1.c1c(cccn1)I
• 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: 6.8225 ± 0.0005 Å
• b: 8.9985 ± 0.0006 Å
• c: 10.1541 ± 0.0007 Å
• α: 96.117 ± 0.004°
• β: 90.172 ± 0.004°
• γ: 106.548 ± 0.004°
• Cell volume: 593.8 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.25
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.1319
• Weighted residual factors for all reflections included in the refinement: 0.1804
• Goodness-of-fit parameter for all reflections included in the refinement: 0.921
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No