Information card for entry 4508923

Structure parameters

• Common name: 1, 3, 5 benzenetricarboxlic acid 4 bromoaniline water
• Chemical name: 1, 3, 5 benzenetricarboxlic acid 4 bromoaniline water
• Formula: C15 H14 Br N O7
• Calculated formula: C15 H14 Br N O7
• SMILES: Brc1ccc(cc1)[NH3+].OC(=O)c1cc(cc(c1)C(=O)[O-])C(=O)O.O
• 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: 3.9071 ± 0.001 Å
• b: 32.109 ± 0.008 Å
• c: 12.733 ± 0.003 Å
• α: 90°
• β: 96.277 ± 0.005°
• γ: 90°
• Cell volume: 1587.8 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0744
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No