Information card for entry 2108387

Structure parameters

• Formula: C28 H29 N5 O4
• Calculated formula: C28 H29 N5 O4
• SMILES: [O-]C(=O)c1cnccc1.[NH3+][C@@H]([C@H]([NH3+])c1ccccc1)c1ccccc1.[O-]C(=O)c1cnccc1.N#CC
• 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: 11.77 ± 0.008 Å
• b: 14.079 ± 0.01 Å
• c: 16.502 ± 0.012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2735 ± 3 ų
• Cell temperature: 273 K
• Ambient diffraction temperature: 273 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0477
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71076 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes