Information card for entry 2226551

Structure parameters

• Chemical name: (3-Pyridyl)methanaminium 4-nitrophenolate 4-nitrophenol solvate
• Formula: C18 H18 N4 O6
• Calculated formula: C18 H18 N4 O6
• SMILES: [O-]c1ccc(N(=O)=O)cc1.Oc1ccc(cc1)N(=O)=O.[NH3+]Cc1cnccc1
• Title of publication: (3-Pyridyl)methanaminium 4-nitrophenolate 4-nitrophenol solvate
• Authors of publication: Zhang, Yuan; Han, Meng Ting
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1649
• a: 6.3666 ± 0.0013 Å
• b: 7.4451 ± 0.0015 Å
• c: 21.262 ± 0.004 Å
• α: 92.41 ± 0.03°
• β: 95.56 ± 0.03°
• γ: 113.99 ± 0.03°
• Cell volume: 912.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0824
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1243
• Weighted residual factors for all reflections included in the refinement: 0.1401
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes