Information card for entry 2235955

Structure parameters

• Chemical name: 3-Aminobenzoic acid–4,4'-bipyridine (2/3)
• Formula: C44 H38 N8 O4
• Calculated formula: C44 H38 N8 O4
• SMILES: OC(=O)c1cc(ccc1)N.OC(=O)c1cccc(N)c1.c1(c2ccncc2)ccncc1.c1(c2ccncc2)ccncc1.c1(c2ccncc2)ccncc1
• Title of publication: 3-Aminobenzoic acid–4,4'-bipyridine (2/3)
• Authors of publication: Lhengwan, Pornsuda; Achiwawanich, Supakit; Duangthongyou, Tanwawan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2569
• a: 9.371 ± 0.003 Å
• b: 11.991 ± 0.004 Å
• c: 17.653 ± 0.006 Å
• α: 94.91 ± 0.011°
• β: 90.224 ± 0.01°
• γ: 102.128 ± 0.011°
• Cell volume: 1931.7 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1123
• Residual factor for significantly intense reflections: 0.0705
• Weighted residual factors for significantly intense reflections: 0.2173
• Weighted residual factors for all reflections included in the refinement: 0.2518
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes