Information card for entry 2222170

Structure parameters

• Chemical name: Hexane-1,6-diammonium bis(pyridine-2-carboxylate)
• Formula: C18 H26 N4 O4
• Calculated formula: C18 H26 N4 O4
• SMILES: [O-]C(=O)c1ncccc1.O=C([O-])c1ncccc1.[NH3+]CCCCCC[NH3+]
• Title of publication: Hexane-1,6-diammonium bis(pyridine-2-carboxylate)
• Authors of publication: Kim, Nam-Ho; Ha, Kwang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o1415
• a: 9.8182 ± 0.0007 Å
• b: 9.1569 ± 0.0007 Å
• c: 21.6423 ± 0.0017 Å
• α: 90°
• β: 99.038 ± 0.002°
• γ: 90°
• Cell volume: 1921.6 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.19
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes