Information card for entry 2229549

Structure parameters

• Chemical name: 4-Amino-3-methylbenzoic acid‒1,2-bis(4-pyridyl)ethane (1/1)
• Formula: C20 H21 N3 O2
• Calculated formula: C20 H21 N3 O2
• SMILES: n1ccc(cc1)CCc1ccncc1.OC(=O)c1ccc(N)c(c1)C
• Title of publication: 4-Amino-3-methylbenzoic acid‒1,2-bis(4-pyridyl)ethane (1/1)
• Authors of publication: Lush, Shie Fu; Chen, Chong Wei; Yang, Chieh; Shen, Fwu Ming
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o652
• a: 8.0695 ± 0.0003 Å
• b: 13.0677 ± 0.0005 Å
• c: 17.6138 ± 0.001 Å
• α: 90°
• β: 99.501 ± 0.005°
• γ: 90°
• Cell volume: 1831.89 ± 0.15 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: 0.1136
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes