Information card for entry 2238823

Structure parameters

• Chemical name: 2-Aminobenzoic acid‒4-[2-(pyridin-4-yl)ethyl]pyridine (2/1)
• Formula: C26 H26 N4 O4
• Calculated formula: C26 H26 N4 O4
• SMILES: n1ccc(cc1)CCc1ccncc1.OC(=O)c1ccccc1N.OC(=O)c1ccccc1N
• Title of publication: 2-Aminobenzoic acid‒4-[2-(pyridin-4-yl)ethyl]pyridine (2/1)
• Authors of publication: Arman, Hadi D.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 11
• Pages of publication: o1616
• a: 11.305 ± 0.002 Å
• b: 11.102 ± 0.002 Å
• c: 8.8737 ± 0.0016 Å
• α: 90°
• β: 94.565 ± 0.005°
• γ: 90°
• Cell volume: 1110.2 ± 0.3 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 4
• 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: 0.0477
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No