Information card for entry 2226020

Structure parameters

• Chemical name: 3-Aminobenzoic acid‒1,2-bis(4-pyridyl)ethane (1/1)
• Formula: C19 H19 N3 O2
• Calculated formula: C19 H19 N3 O2
• SMILES: n1ccc(cc1)CCc1ccncc1.Nc1cccc(c1)C(=O)O
• Title of publication: 3-Aminobenzoic acid‒1,2-bis(4-pyridyl)ethane (1/1)
• 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: 5
• Pages of publication: o1138
• a: 9.043 ± 0.0003 Å
• b: 13.0565 ± 0.0005 Å
• c: 14.63 ± 0.0005 Å
• α: 88.172 ± 0.003°
• β: 79.366 ± 0.003°
• γ: 74.506 ± 0.003°
• Cell volume: 1635.72 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0642
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes