Information card for entry 2228132

Structure parameters

• Chemical name: 4-Aminobenzoic acid–4,4'-(propane-1,3-diyl)dipyridine (1/1)
• Formula: C20 H21 N3 O2
• Calculated formula: C20 H21 N3 O2
• SMILES: O=C(O)c1ccc(N)cc1.n1ccc(cc1)CCCc1ccncc1
• Title of publication: 4-Aminobenzoic acid–4,4'-(propane-1,3-diyl)dipyridine (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: 11
• Pages of publication: o2748
• a: 7.6417 ± 0.0006 Å
• b: 11.1708 ± 0.0009 Å
• c: 20.8775 ± 0.0018 Å
• α: 90°
• β: 99.436 ± 0.002°
• γ: 90°
• Cell volume: 1758.1 ± 0.2 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.0842
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes