Information card for entry 2108388

Structure parameters

• Formula: C26 H26 N4 O4
• Calculated formula: C26 H26 N4 O4
• SMILES: O=C([O-])c1ccncc1.[O-]C(=O)c1ccncc1.[NH3+][C@@H](c1ccccc1)[C@@H]([NH3+])c1ccccc1
• Title of publication: Acid‒ammonium heterodimer and N~(ammonium)~‒H···N~(pyridine)~ synthon preference in three salts of nicotinic acid with (1<i>R</i>,2<i>R</i>)-1,2-diphenylethylenediamine
• Authors of publication: Han, Yang; Fu, Qiang; Zhang, Peng; Guan, Hongyu; Guo, Fang
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 2
• a: 13.854 ± 0.003 Å
• b: 13.854 ± 0.003 Å
• c: 27.167 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4515.7 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 4
• Space group number: 179
• Hermann-Mauguin space group symbol: P 65 2 2
• Hall space group symbol: P 65 2 (0 0 1)
• Residual factor for all reflections: 0.0743
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.1133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes