Information card for entry 2220638

Structure parameters

• Common name: Dimethylanilinium picrate
• Chemical name: <i>N</i>,<i>N</i>-Dimethylanilinium 2,4,6-trinitrophenolate
• Formula: C14 H14 N4 O7
• Calculated formula: C14 H14 N4 O7
• SMILES: c1(ccccc1)[NH+](C)C.c1([O-])c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O
• Title of publication: <i>N</i>,<i>N</i>-Dimethylanilinium 2,4,6-trinitrophenolate
• Authors of publication: Vembu, Nagarajan; Fronczek, Frank R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: o111 - o112
• a: 15.996 ± 0.001 Å
• b: 9.1491 ± 0.0006 Å
• c: 10.3899 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1520.55 ± 0.19 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0237
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for significantly intense reflections: 0.0588
• Weighted residual factors for all reflections included in the refinement: 0.0595
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes