Information card for entry 4508922

Structure parameters

• Chemical name: 1,2,4,5 benzoictetracarboxlic acid , 4 bromoaniline
• Formula: C22 H18 Br2 N2 O8
• Calculated formula: C22 H18 Br2 N2 O8
• SMILES: c1(ccc(Br)cc1)[NH3+].O=C([O-])c1cc(C([O-])=O)c(C(=O)O)cc1C(=O)O.c1(ccc(cc1)Br)[NH3+]
• Title of publication: Statistics-Based Design of Multicomponent Molecular Crystals with the Three-Center Hydrogen Bond
• Authors of publication: Eppel, Sagi; Bernstein, Joel
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 4
• Pages of publication: 1683
• a: 3.8623 ± 0.0016 Å
• b: 9.206 ± 0.004 Å
• c: 30.164 ± 0.012 Å
• α: 90°
• β: 92.688 ± 0.007°
• γ: 90°
• Cell volume: 1071.3 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 12
• Hermann-Mauguin space group symbol: I 1 2/m 1
• Hall space group symbol: -I 2y
• Residual factor for all reflections: 0.0864
• Residual factor for significantly intense reflections: 0.0788
• Weighted residual factors for significantly intense reflections: 0.2182
• Weighted residual factors for all reflections included in the refinement: 0.2251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No