Information card for entry 2202797

Structure parameters

• Chemical name: 4-Dimethylaminopyridinium 4-nitrophenolate/4-nitrophenol
• Formula: C19 H20 N4 O6
• Calculated formula: C19 H20 N4 O6
• SMILES: c1(ccc(cc1)N(=O)=O)O.c1(ccc(cc1)N(=O)=O)[O-].c1(cc[nH+]cc1)N(C)C
• Title of publication: 4-Dimethylaminopyridinium‒4-nitrophenolate‒4-nitrophenol (1/1/1)
• Authors of publication: Nagarajan Vembu; Maruthai Nallu; Elinor C. Spencer; Judith A. K. Howard
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 8
• Pages of publication: o1192 - o1195
• a: 6.4168 ± 0.0016 Å
• b: 11.505 ± 0.003 Å
• c: 24.943 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1841.4 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0581
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0616
• Weighted residual factors for all reflections included in the refinement: 0.0647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes