Information card for entry 2202495

Structure parameters

• Chemical name: 4-Dimethylaminopyridinium 2,4-dinitrophenolate
• Formula: C13 H14 N4 O5
• Calculated formula: C13 H14 N4 O5
• SMILES: c1([O-])c(cc(cc1)N(=O)=O)N(=O)=O.c1cc(cc[nH+]1)N(C)C
• Title of publication: 4-Dimethylaminopyridinium 2,4-dinitrophenolate: supramolecular aggregation through N—H···O, C—H···O, C—H···π and π‒π interactions
• Authors of publication: Vembu, Nagarajan; Nallu, Maruthai; Spencer, Elinor C.; Howard, Judith A. K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 9
• Pages of publication: o1383 - o1386
• a: 7.7246 ± 0.0009 Å
• b: 8.1665 ± 0.001 Å
• c: 10.8838 ± 0.0013 Å
• α: 96.916 ± 0.003°
• β: 92.63 ± 0.003°
• γ: 101.618 ± 0.003°
• Cell volume: 665.88 ± 0.14 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.075
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.067
• Goodness-of-fit parameter for all reflections included in the refinement: 0.798
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes