Information card for entry 2226621

Structure parameters

• Chemical name: 4-Aminobenzoic acid‒1,2-bis(4-pyridyl)ethane (2/1)
• Formula: C26 H26 N4 O4
• Calculated formula: C26 H26 N4 O4
• SMILES: n1ccc(cc1)CCc1ccncc1.OC(=O)c1ccc(cc1)N.OC(=O)c1ccc(cc1)N
• Title of publication: 4-Aminobenzoic acid‒1,2-bis(4-pyridyl)ethane (2/1)
• Authors of publication: Shen, Fwu Ming; Lush, Shie Fu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1551
• a: 7.3556 ± 0.001 Å
• b: 23.23 ± 0.003 Å
• c: 7.9373 ± 0.0011 Å
• α: 90°
• β: 115.579 ± 0.002°
• γ: 90°
• Cell volume: 1223.3 ± 0.3 ų
• Cell temperature: 297 K
• Ambient diffraction temperature: 297 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: 0.0777
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.142
• Weighted residual factors for all reflections included in the refinement: 0.1646
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes