Information card for entry 1546264

Structure parameters

• Common name: 4-Ethylpyridinium 3,5-Dinitrobenzoate
• Formula: C14 H13 N3 O6
• Calculated formula: C14 H13 N3 O6
• SMILES: [nH+]1ccc(cc1)CC.C(=O)(c1cc(cc(c1)N(=O)=O)N(=O)=O)[O-]
• Title of publication: Exploring the salt‒cocrystal continuum with solid-state NMR using natural-abundance samples: implications for crystal engineering
• Authors of publication: Rajput, Lalit; Banik, Manas; Yarava, Jayasubba Reddy; Joseph, Sumy; Pandey, Manoj Kumar; Nishiyama, Yusuke; Desiraju, Gautam R.
• Journal of publication: IUCrJ
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 4
• a: 8.574 ± 0.009 Å
• b: 14.346 ± 0.015 Å
• c: 12.19 ± 0.013 Å
• α: 90°
• β: 94.44 ± 0.013°
• γ: 90°
• Cell volume: 1495 ± 3 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0626
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1606
• Weighted residual factors for all reflections included in the refinement: 0.1737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No