Information card for entry 1516392

Structure parameters

• Formula: C38 H35 Br Cl3 N5 O6
• Calculated formula: C38 H35 Br Cl3 N5 O6
• SMILES: C(=O)(O)CCCC(=O)O.N(c1ccc(Br)cc1)(c1ccc(cc1)C(=O)Nc1nc(ccc1)C)c1ccc(cc1)C(=O)Nc1nc(ccc1)C.C(Cl)(Cl)Cl
• Title of publication: Triphenylamine-based receptors in selective recognition of dicarboxylic acids.
• Authors of publication: Ghosh, Kumaresh; Masanta, Goutam; Fröhlich, Roland; Petsalakis, Ioannis D.; Theodorakopoulos, Giannoula
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2009
• Journal volume: 113
• Journal issue: 22
• Pages of publication: 7800 - 7809
• a: 11.886 ± 0.001 Å
• b: 19.507 ± 0.001 Å
• c: 16.746 ± 0.001 Å
• α: 90°
• β: 103.22 ± 0.01°
• γ: 90°
• Cell volume: 3779.8 ± 0.5 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.08
• Residual factor for significantly intense reflections: 0.0721
• Weighted residual factors for significantly intense reflections: 0.2103
• Weighted residual factors for all reflections included in the refinement: 0.2203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No