Information card for entry 2225521

Structure parameters

• Chemical name: Dimethylammonium 4-nitrophenolate‒4-nitrophenol (1/1)
• Formula: C14 H17 N3 O6
• Calculated formula: C14 H17 N3 O6
• SMILES: c1(ccc(cc1)N(=O)=O)[O-].c1(ccc(cc1)N(=O)=O)O.C[NH2+]C
• Title of publication: Dimethylammonium 4-nitrophenolate‒4-nitrophenol (1/1)
• Authors of publication: Xiao, Jing-Mei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o791
• a: 6.3185 ± 0.001 Å
• b: 16.8867 ± 0.001 Å
• c: 15.1015 ± 0.0014 Å
• α: 90°
• β: 101.928 ± 0.01°
• γ: 90°
• Cell volume: 1576.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1993
• Residual factor for significantly intense reflections: 0.076
• Weighted residual factors for significantly intense reflections: 0.1642
• Weighted residual factors for all reflections included in the refinement: 0.212
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes