Information card for entry 4509941

Structure parameters

• Formula: C18 H18 Br4 N4 O6
• Calculated formula: C18 H18 Br4 N4 O6
• SMILES: c1(c[nH+]ccc1)N.C(=O)(c1c(Br)c(Br)c(C(=O)[O-])c(Br)c1Br)[O-].O.c1(c[nH+]ccc1)N.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: 9.2517 ± 0.0003 Å
• b: 7.0646 ± 0.0002 Å
• c: 18.7083 ± 0.0007 Å
• α: 90°
• β: 101.565 ± 0.002°
• γ: 90°
• Cell volume: 1197.94 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.136
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1419
• Weighted residual factors for all reflections included in the refinement: 0.1712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No